Selected Chemistry News
Dutch Students Enjoy a Visit to Edinburgh Campus
A large group of Masters students from Radboud University in Nijmegen, the Netherlands, recently visited Heriot-Watt University and the Institute of Chemical Sciences. The student organisers of the trip reflected that the University visit had been “a great opportunity to learn of the outstanding and interesting research being undertaken in Edinburgh." A report of the visit is available here.
MChem Day 2018
Thanks to all who took part in a very successful MChem Day on 30 April. Final year students on MChem in house degrees showcased results from their research projects. There were many high quality talks and posters, and the following winners were voted by the students: (in order from top to bottom below) Dominic Taylor, Andrew Hall and Steven Welsh for the best talk in each of the parallel sessions and Malgorzata Kogut and Tatiana Rybintseva for the best posters. Well done!
Research Highlight: A paper on “Gold(I)-Catalysed Hydroarylation of 1,3-Disubstituted Allenes with Efficient Axial-to-Point Chirality Transfer” from the Lee Group has been published in Chem. Eur. J. as a “Very Important Paper”, as judged by the referees. Congratulations to Dan Sutherland (3rd year PhD student), Luke Kinsman (MChem project student) and Stuart Angiolini (ICS undergraduate summer research student) who worked on the project. See: D. R. Sutherland, L. Kinsman, S. M. Angiolini, G. M. Rosair and A.-L. Lee,* Chem. Eur. J. 2018, DOI: 10.1002/chem.201800209 Twitter link here.
Research Highlight: Our lively and enthusiastic PPICSS (PhDs and Post Docs of ICS Society) team were at the Edinburgh International Science Festival Family Open Day at Oriam on 14th April. At their drop-in stall the children could make slime to educate about polymers and non-Newtonian fluids, and their fully booked workshop introduced catalysis and chemiluminescence by making glow-sticks. The day was attended by over 5000 people, and over 500 visited the PPICSS stall.
Research Highlight: A Communication 'Electrophilicity of Oxalic Acid Monomer is Enhanced in the Dimer by Intermolecular Proton Transfer', by Z.G. Keolopile, M.R. Ryder, B. Calzada, M. Gutowski, A.M. Buytendyk, J.D. Graham and K.H. Bowen, has been highlighted by the Editors of Physical Chemistry Chemical Physics as a HOT manuscript in 2017. We analyzed the effect of excess electron attachment on the network of hydrogen bonds in the oxalic acid (OA) dimer. The most stable anionic structures may be viewed as complexes of a neutral hydrogenated moiety HOA. coordinated to an anionic deprotonated moiety (OA-H)-. HOA. acts as a double proton donor and (OA-H)- as a double proton acceptor. The excess electron attachment drives intermolecular proton transfer.
Research Highlight: Congratulations to Claire Lamb (2nd Year CRITICAT CDT student with Ai-Lan Lee and Filipe Vilella) for winning the runner-up poster prize at the 46th Scottish Regional Meeting of the RSC Organic Division – Perkin Meeting 9th January 2018 on her poster titled "Development of an Auto-Tandem Catalytic Dehydrogenation/Oxidative Heck Reactions on 2,2-Disubstituted Cyclopentanediones".
Research Highlight: Work from Prof. Martin Paterson's group, in collaboration with Prof. Peter Sadler's group at the University of Warwick, has been published as a cover article and very important paper (VIP) in one of the foremost general chemistry journals: Angewandte Chemie, 56, 2017, 14898. The work shows how certain iridium(III) complexes can be used to destroy cancer cells via irradiation and subsequently utilising their very long-lived triplet states. Furthermore, the photochemistry can be initiated via a two-photon absorption, thereby overcoming issues of tissue opacity. The photoactivation was shown to cause oxidative damage to histidine residues in proteins within living cancer cells.
Research Highlight: The James Webb Space Telescope, due for launch by NASA next year, is one of the most exciting and expensive astronomical projects at the moment. Access to time on the telescope will be extremely competitive. The HWU Astrochemistry Group, as part of a large international collaboration involving colleagues from Europe and the USA, has successfully secured over 30 hours of observing time in the first few months of the telescope's operation. This is a time when access to the telescope is only given to the most important scientific problems. This is a real coup for the HWU Astrochemistry Group!
Research Highlight: PhD Prize Success for former ICS PhD Student! For the second year in a row, a former member of the Astrochemistry Group in the Institute of Chemical Science has won the Institute of Physics (IoP) Thin Films and Surface Group (TFSG) Woodruff Thesis Prize! That former student is Dr. Alexander Rosu-Finsen who completed his thesis entitled "Icy Dust Grains in the Interstellar Medium: Their Properties and Impact" in November 2016 and is currently working as a Postdoctoral Research Assistant in the Chemistry Department of University College London.
Dr. Neil Curson, current Chair of the TFSG, said that the standard of applications was extremely high, but Alex's thesis clearly stood above the rest. Alex's success will be announced in the forthcoming TFSG Newsletter. He will receive a certificate and financial reward from the IoP to reflect on this success in this highly competitive annual competition.
Research Highlight: During October, PPICSS (PhDs and Post Docs of ICS Society) participated in the Midlothian Science Festival Gala Day. The group ran an activity that focussed on using red cabbage juice as an indicator for house-hold acids and bases to show that chemistry is in your home and is not as intangible as you might think. Children were provided with a colour chart with blank spaces and tasked with carrying out a series of experiments to find out which acid and alkali would turn cabbage juice into a different colour. The colour changes really grabbed their attention! A special thanks to all volunteers, Stephen Mansell and Kevin Jones (St Andrews) for their help.
Research Highlight: The School of Engineering and Physical Sciences was represented at the Bang Goes the Borders Festival on 23 September by PPICSS (PhDs and Post Docs of ICS Society). This was the first major outreach event for the newly formed group keen to bring chemistry to the public. This year's free festival was held in Melrose to encourage children from local primary and secondary schools and their families to get involved in the world of science and discovery. "Kirsty McCrae, Festival organiser said: "By instilling a passion for science with our children at an early age using fun, hands-on engaging activities, we can open their eyes and minds to fantastic opportunities."
Research Highlight: Research from the Lloyd and Khimyak (University of East-Anglia) groups, titled 'Supramolecular Amino Acid Based Hydrogels: Probing the Contribution of Additive Molecules using NMR Spectroscopy', was published as a 'Hot Paper' in the 750th issue of Chemistry - A European Journal. The article discusses the effects of different amino acids on phenylalanine hydrogelation, an important aspect relating to the disease phenylketonuria.
Research Highlight: 3rd year PhD student, Jean-Marie Cols, was recently awarded a highly competitive travel bursary from the SCI. Around ten bursaries are awarded each year from applications across the fields of chemical science (including all life sciences), engineering and technology. Jean-Marie will be using the bursary to present his most recent work at the EuCheMS Inorganic Chemistry Conference (EICC-4) in Copenhagen which begins on the 2nd of July 2017.
Research Highlight: Dr Stephen Mansell presented a poster on his group's recent work developing new catalysts for hydrogen-transfer and hydrogen-borrowing reactions, including upgrading ethanol to the advanced biofuel isobutanol, at the Royal Society meeting: Providing sustainable catalytic solutions for a rapidly changing world. For more details see their open Access publication A Ruthenium(II) Bis(Phosphinophosphinine) Complex as a Precatalyst for Transfer-Hydrogenation and Hydrogen-Borrowing Reactions, Dalton Trans., 2017, 46, 6172.
MChem Day 2017
Thanks to all who took part in a very successful MChem Day on 3 May. Final year student on MChem in house degrees showcased results from their research projects. There were many high quality talks and posters, and the following winners were voted by the students: (in order from top to bottom below) Nikol Kaderabkova and Diana Jelenova for the best posters, and Alana Smith and Maksymilian Roman for the best talk in each of the parallel sessions. Well done!
EPSRC Platform Grant in Dynamical Chemical Processes: Prof Matt Costen, Dr Stuart Greaves, Prof Ken McKendrick (PI), Prof Martin Paterson and Dr Dave Townsend have secured an EPSRC Platform Grant, providing £1.29M funding to support their joint work in dynamical chemical processes (see http://gow.epsrc.ac.uk/NGBOViewGrant.aspx?GrantRef=EP/P001459/1). The funds will be used flexibly to support and develop the careers of PDRAs working in research areas spanning bimolecular reactive and inelastic collisions in the gas phase; dynamics at the gas-liquid interface; and photochemical and photophysical processes in electronically excited states.
Research Highlight: A paper on "Chirality Transfer in Gold(I)-Catalysed Hydroalkoxylation of 1,3-Disubstituted Allenes" from Lee Group has been published in Chem. Eur. J. as a "Hot Paper", as judged by the referees. It has also been highlighted on Wiley's "ChemistryViews" website. See: S. Webster, D. R. Sutherland, A.-L. Lee,* Chem. Eur. J. 2016, DOI: 10.1002/chem.201603918.
ICS Graduate Scoops a Share of a National Thesis Prize: Dr. Demian Marchione (Institute of Chemical Science; PhD, 2015) has jointly won the Woodruff Thesis Prize of the Thin Films and Surface Group (TFSG) of the Institute of Physics (IOP) for this year. Dr. Neil Curzon (University College London; Secretary of the TSFG) stated that "the standard of applications was extremely high", but that the theses of Dr. Marchione and his co-awardee "clearly stood above the rest". Dr. Marchione, currently working for NASA at the Jet Propulsion Laboratory at CalTech, considers the award of the Woodruff Thesis Prize to be "a great honour" and that it was "beyond his most optimistic expectations to see his thesis work acknowledged in this manner". He notes that this achievement was only made possible by the unique opportunity granted by Heriot-Watt University where the friendly and stimulating environment that he found continuously pushed him to do his best while providing him the freedom to explore his own ideas and approaches to research problems. Dr. Marchione's former supervisor, Professor Martin McCoustra, considers this a true reflection of the quality an outstanding young scientist in the early stages of his career.
EPS Postgraduate Research Prizes: Four postgraduate students from ICS were awarded prizes in the recent annual competition. Second year prizes were awarded to Marco Coletta (top left) and Nick Beattie (top right), whilst Anthony Chan (bottom left) and Dan Sutherland (bottom right) received first year prizes. The prizes were presented by Prof. Duncan Hand, Deputy Head of School - congratulations to all!
Midlothian Science Festival: A team from the Institute of Chemical Sciences, including Dr Stephen Mansell and the Post-Grad and Post-Doc Society (PPICS), ran several outreach events as part of the Midlothian Science Festival. They demonstrated how 3D printing uses different plastics to construct designs layer-by-layer. Over 300 visitors attended the Lasswade Science Alive Gala Day, and the Mayfield library event was great in attracting visitors who don't usually attend Science Festivals. Several of the visitors commented that they came specifically because they wanted to see a 3D printer, having heard so much about it from recent news stories!
Research Highlight: Laura Riley and Antony Chan both won prizes for their lectures in the Young Scientists Session at the recent EuroBoron7 meeting in Suzdal, Russia. Laura's talk was entitled "Large, Weakly-Basic Phosphines Derived from 1,1´-Bis(o-carborane)" and Antony continued the bis(carborane) theme with "Catalytically-Active Ruthenium Complexes of the Bis(o-carborane) Chelate".
The photograph shows Laura receiving her prize at the Conference Dinner from Prof. Vladimir Bregadze (conference Chair, resplendent in traditional kosovorotka shirt) and Dr Dmitry Loginov (conference secretary).
Research Highlight: A paper from the Heteroborane Chemistry Group has been published in Dalton Transactions as a "HOT Article", as judged by the referees. In this paper we develop the principle of an "Enhanced Structural Carborane Effect" that we first reported in 2015 through the synthesis and spectroscopic and structural characterisation of transition-metal derivatives of benzocarborane, dihydrobenzocarborane and biphenylcarborane. We also provide evidence that Clar's rule for aromaticity can be applied to polycyclic aromatic hydrocarbons fused onto carborane cages. See S. L. Powley, G. M. Rosair and A. J. Welch, Dalton Trans., 2016, 45, 11742.
A Big Day Out - Scottish Parliament: A team from the Institute of Chemical Sciences, including Dr Stephen Mansell and PhD students Claire Lamb and Tony Walters, ran an outreach event as part of the celebrations for the opening of the Scottish Parliament. They demonstrated how 3D printing works and how it is used to both carry out and visualise new research in chemistry. Hundreds of visitors attended the very successful event and Dr Mansell said "It was great to see both children and adults fascinated by the 3D printers."
Research Highlight: A joint paper from the Heteroborane and Computational Inorganic Chemistry Groups has been published in Angewandte Chemie. The paper describes the synthesis and characterisation of the first three examples of 14-vertex heteroboranes with 14 skeletal electron pairs (hypercloso species), and shows them to have unprecedented cluster structures. Since X-ray diffraction could only confidently identify one of two cage C atoms in each case, a unique approach was adopted to locate the second C atom: All possible isomers were studied computationally and their 11B and 1H NMR chemical shifts were calculated. Comparison of these with the experimental shifts, together with the lowest computed energy, led to isomer identification. See A. P. M. Robertson, N. A. Beattie, G. Scott, W. Y. Man, J. J. Jones, S. A. Macgregor, G. M. Rosair and A. J. Welch, Angew. Chem. Int. Ed., 2016, 45, 8706.
Research Highlight: Adam Hardy, who is currently a final year PhD student under the supervision of Dr Henry Bock, won the Best Speaker Prize in the Inorganic and Materials session at the Royal Society of Chemistry's 4th Early Career Symposium in Glasgow. His winning presentation was entitled A New Approach to Screening and Designing Solvents for Low-Dimensional Materials.
Research Highlight: Stacey Webster, who is currently a final year PhD student under the supervision of Dr Ai-Lan Lee, won the best overall poster prize at the Royal Society of Chemistry's 4th Early Career Symposium in Glasgow. Her winning poster was titled Development of Gold(I) and Indium(II)-Catalysed Reactions.
Annual PhD Talks
The annual ICS Y3 PhD student symposium was held on 23rd May, with a series of excellent talks from our PhD students, highlighting their research from across the Chemical Sciences. The prize winners this year, seen here collecting their prizes from Prof. Ken McKendrick, were:
Maryana Asaad, for her talk: 'Synthesis, Structure and Properties of TiCoSb based Half-Heusler Thermoelectrics'
Tom Luxford, for his talk: 'Stereodynamics of the Rotationally Inelastic Collisions of NO(A2Σ+) with He and D2'
Grant Success: Polycyclic aromatic hydrocarbon (PAHs) are a pernicious environmental pollutant but one of the most abundant sinks of carbon in the Universe! A team from ICS, led by Professor Martin McCoustra, is part of a large Integrated Training Network (ITN) – EUROPAHs – coordinated from the Aarhus University in Denmark and recently funded by the Horizon 2020 Marie Curie Programme. Funding of nearly 450,000 € will directly support two early stage researchers (ESR) whose projects though based in Edinburgh will have significant placements at universities in the Netherlands (Leiden) and in Germany (Münster). In addition, a third ESR, employed by the well-known public engagement consultancy Graphic Science Ltd., will be registered for a PhD in science communication jointly with the School of Management and Languages.
MChem Day 2016
Thanks to all who took part in a very successful MChem Day on 5 May, where the final-year student on MChem in-house degrees showcased what they had been doing in their research projects. The standard only continues to improve as was true again this year, with many high-quality talks and posters. The prize-winners (in order from top to bottom below) were Scott Stinson and Ivande Bicane for the best posters, and Thomasine Curzon and Elena Watts for the best talk in each of the parallel sessions.
Research Highlight: Work from Prof. Martin Paterson's group, in collaboration with the Ultrafast Dynamics group in IPaQS at Heriot-Watt, has been published in the flagship journal of the Royal Society of Chemistry: Chemical Science, 7, 2016, 1826. The joint experimental and theoretical study changes the way in which excited state dynamics, following photon absorption, in amines is understood. Such chemistry is crucial for understanding the biochemical behaviour of peptides and neurotransmitters when exposed to ultraviolet radiation. This work challenges the nature of the diffuse, so-called Rydberg states, responsible for the observed photochemistry.
Research Highlight: A paper from the Heteroborane Group has been selected as an Angewandte Chemie VIP. The work demonstrates that a carborane substituent to a metallacarborane can promote Direct Electrophilic Insertion of a second metal fragment over the more usual Reduction-Metalation. Stereochemical non-rigidity is observed in one of the products of this reaction and a unique mechanism is proposed to account for this and the rigidity/non-rigidity of a series of related species. See W. Y. Man, D. Ellis, G. M. Rosair and A. J. Welch, Angew. Chem. Int. Ed., 2016, 45, 4596.
Research Highlight: A paper from the Heteroborane Group has been selected as a Dalton Hot Article. The paper, based on the PhD work of Sam Powley, reports the synthesis and characterisation of a wide range of C-nitrosocarboranes and their derivatives including hydroxylamine species and Diels-Alder cycloadducts. Two of the nitrosocarboranes are liquids at room temperature and were studied crystallographically following in situ crystallisation of the sample on the diffractometer. See S. L. Powley, L. Schaefer, W. Y. Man, D. Ellis, G. M. Rosair and A. J. Welch, Dalton Trans., 2016, 45, 3635.
Research Highlight: Stacey Webster, who is currently a final year PhD student under the supervision of Dr Ai-Lan Lee, has been selected by the Royal Society of Chemistry to present her research at the J-NOST 11 National Organic Symposium Trust Conference for Research Scholars in Bhubaneswar, India, as part of an 8-member delegation of UK-based PhD students. She is sponsored by the RSC Travel Grant and is pictured above (third from left) with the UK and German delegations.
Research Highlight: BBC Scotland have recently reported on a novel new phase of molecular materials in which spontaneous dipole alignment produces massive electric fields. Working with Professor David Field and his colleagues (Aarhus University, Denmark), Professor Martin McCoustra and his group in ICS have utilised infrared spectroscopy to demonstrate this behaviour in cryogenic, nanometre thick films of nitrous oxide (N2O), carbon monoxide (CO) and CO on water ice. The work may have astronomical implications as well as potential practical applications in organic semiconductors. See http://www.bbc.co.uk/news/uk-scotland-34926881 and on the BBC iPlayer for broadcast (Good Morning Scotland and Scotland Today) material.
Research Highlight: Dr Dave Ellis, Nuclear Magnetic Resonance (NMR) Spectroscopist at the Institute of Chemical Sciences has attended the inaugural meeting of the Scottish NMR Users' Group (SNUG). Leaders of NMR spectroscopy laboratories and research groups gathered at Firbush Point, Loch Tay, from 24-26 August 2015 to launch the new network. SNUG aims to facilitate knowledge transfer between NMR facilities within Scotland. Its remit also includes the fostering of industrial collaborations and the pooling of funding applications for new hardware, In due course the group will look to develop new resources for education and public engagement. A website is currently under construction.
Grant Success: A grant from the Leverhulme Trust of £143k has been awarded to Prof. Martin Paterson for a project titled "The Density Matrix Normalisation Group for Inorganic Photochemistry". The grant will support a postdoctoral assistant for 3 years from 2015, and will investigate novel methods to describe strong electron correlations in complex electronic structure problems.
Research Highlight: Work from Prof. Martin Paterson's group has been published in the world's leading physics journal, Physical Review Letters (114, 233001, 2015). This work, "Torsional Motion of the Chromophore Catechol following the Absorption of Ultraviolet Light" is in collaboration with Dr Vas Stavros' ultrafast group at Warwick, and shows how one can observe the vibrational energy flow in the biological chromophore catechol after electronic excitation. The theoretical potential energy surfaces obtained help to show how one can understand this flow between vibrational modes in such chromophores, and further our understanding of the basic mechanisms by which nature disposes of harmful UV radiation.
PhD Annual Event: The Institute of Chemical Sciences annual postgraduate talks were held on Wednesday 27th May. A wide range of topics were discussed, across all areas of chemical research. The prizes were awarded to Maria Tesa-Serrate and Sam Powley, pictured receiving their awards from Head of Institute Prof. Ken McKendrick.
Research Highlight: Prof. Ken McKendrick (ICS) has been awarded the 2015 RSC Chemical Dynamics Award 'for the development of novel methods to study elementary reactions and collisional energy transfer in the gas phase and at the gas-liquid interface'. Professor McKendrick said, "I am obviously delighted to receive this award. I have been very lucky to work with many talented people, including members of my research group and collaborators both at Heriot-Watt and elsewhere. Without their many contributions, little of what has been achieved would have been possible. Our work has some readily identifiable applications, but much of it is fundamentally motivated whose impact will be realised in the longer term. It is gratifying to see this being recognised through this award."
Research Highlight: Dr Scott Dalgarno (ICS) has been awarded the 2015 RSC Sir Edward Frankland Fellowship 'for his work in supramolecular coordination chemistry, in particular the synthesis and properties of d-block calixarene compounds with applications in molecular nanomagnetism'. Dr Dalgarno said, "It is an honour to be chosen as the recipient of the 2015 Sir Edward Frankland Fellowship. It is great to have our work in supramolecular coordination chemistry recognised in this way and the Fellowship will be a perfect opportunity to highlight exciting recent developments that are as yet unpublished."
Research Highlight: Prof. Vicki Stone (Life Sciences) has been awarded the 2015 RSC Chmical Toxicology Award 'for pioneering transdisciplinary approaches to assessing the safety of nanomaterials'. Professor Stone said, "It is a great surprise to receive the Royal Society of Chemistry Toxicology Award for 2015. Working in the field of nanomaterial toxicology it is increasingly important that as toxicologists we work with chemists and material scientists in order to inform appropriate risk management of nanomaterials as well as including safety in their design in future. I hope to use this award to strengthen such relationships."
Research Highlight: Sarah Walker, who is currently a final year PhD student under the supervision of Dr Ai-Lan Lee, won a runner-up prize for her poster presentation titled "Development of Pd(II)-catalysed oxidative Heck reactions and CH functionalisations" at the Royal Society of Chemistry Organic Division Poster Symposium at RSC Burlington House, London on 1st December. Read about the prize winners and event on the RSC blog.
Grant Success: A grant from the Leverhulme Trust of £107k has been awarded to Dr Ai Lan Lee for a project titled "Dual catalysis: gold and photoredox catalysis for stereoselective synthesis". The grant will support a postdoctoral assistant for 2 years from 2015.
Grant Success: A grant from the Leverhulme Trust of £193k for 3½ years from September 2014 has been awarded to Prof. A. J. Welch for the project "An exploration of supraicosahedral non-Wadian molecular architectures". The grant will support a postdoctoral research assistant for 2 years and a PhD student for 3½ years. The project will deliberately target new supraicosahedral metallacarboranes with fewer than the (2n+2) skeletal electrons necessary for a Wadian closo structure, characterising these compounds both spectroscopically and crystallographically.
Conference Prize: Dr. Winnie Man came an excellent second in the "Young Boron Chemist Award" competition at the 15th International Meeting on Boron Chemistry (IMEBORON-XV) held in Prague, Czech Republic, 24-28 August 2014, for her talk "Decapitation and metallation chemistry of 1,1'-bis(o-carborane)". The award recognises the most interesting contributions to all the diverse branches of boron chemistry and was voted for by members of the IMEBORON International Committee. Congratulations Winnie!
Research Highlight: Recent research in the heteroborane group has discovered a way to synthesise 8,1,2-MC2B9 metallacarboranes. 8,1,2-MC2B9 is one of nine possible isomers for MC2B9 metallacarboranes. Such an isomer has only been reported once before (1972) as one of the products of a high temperature gas phase thermolysis and in that example a tether was necessary to keep the two cage carbon atoms adjacent. The new synthesis uses conventional room temperature solution chemistry and does not require C atom tethering. See "How to Make 8,1,2-closo-MC2B9 Metallacarboranes" by W. Y. Man, S. Zlatogorsky, H. Tricas, D. Ellis, G. M. Rosair and A. J. Welch, Angew. Chem. Int. Ed., 2014, 53, 12222.
Grant Success: Dr. Gareth O. Lloyd begins a Royal Society of Edinburgh/Scottish Government Research Fellowship this month. The fellowship, covering a period of 5 years, enables Dr. Lloyd to establish an understanding and the applicability of the supramolecular chemistry of hydroxamic acids.
The research program will study the full breadth of supramolecular chemistry from supramolecular catalysis and molecular cages to porous materials and supramolecular gels.
Research Highlight: Work from Prof. Martin Paterson's group has been selected as a cover article in the flagship physical chemistry journal of the Royal Society of Chemistry. The work, PCCP (2014, 16, 19141), details an interdisciplinary study involving synthetic and experimental laser chemists at the University of Warwick looking at a particular photoactivatable ruthenium based cancer prodrug. Prof. Paterson and co-workers at Heriot-Watt contributed to a detailed theoretical understanding of the mechanism by which the activation happens.
Research Highlight: A paper by Sanliang Ling (currently at UCL) and Maciej Gutowski entitled "SSC: A Tool for Constructing Libraries for Systematic Screening of Conformers" was among the most accessed in May 2014 contributions published by Journal of Computational Chemistry. They demonstrated how to perform a systematic search of the conformational space for a chain-like molecule. Their approach is fully automated and a user has control which chemical bonds will be probed and with which increments. Moreover, whole fragments of the molecule, which are adjacent to each selected rotational bond, are rotated in a properly selected cylindrical coordinate system and unchemical hybridizations and some "clashes" between neighboring groups, which are common when standard Z-matrices are used, are avoided. A library of potentially relevant conformers is created with a tool, which they call SSC, denoting Systematic Screening of Conformers. Each member of the library is prescreened at a predefined level of theory and the most promising conformers are identified. Finally, they are further evaluated at a higher level of theory to identify the most stable structures and their physicochemical properties. As an example, they demonstrated the results of this approach for 2'-deoxycytidine.
April 2014: Royal Society Grant Success. Dr Stephen Mansell has been awarded a £15k Royal Society Research Grant which will help to acquire a top of the range glovebox for handling air- and moisture-sensitive compounds.
May 2014: EPSRC Grant Success. Dr Stephen Mansell has been awarded £100k for a project using Tethered cyclopentadienyl-stannylene ligands for C-H activation. The goal of the project is to find better ways to utilise fossil fuels by directly transforming them into useful products.
CDT in Critical Resource Catalysis: The EPSRC and SFC have funded a £10 M Centre for Doctoral Training (CDT) in Critical Resource Catalysis (CRITICAT) to generate a world-leading PhD training environment founded on the scientific excellence of St Andrews, Edinburgh and Heriot-Watt Chemistry and Chemical Engineering. CRITICAT will allow >70 bright minds to be challenged in a comprehensive and state-of-the-art 4-year PhD training regime in catalytic science, transforming them into future scientific researchers, leaders, and entrepreneurs.
Research Highlight: Work from Henry Bock's group has been accepted for publication in the world's foremost physics letters journal Physical Review Letters (112, 128301, 2014) and has been highlighted as Editor's Choice. The manuscript presents the Theory of Corresponding Distances, which improves the efficiency of determining the interactions mediated by soft nanostructures in nanofibrous materials by three orders of magnitude. This breakthrough enables the computational design of soft nanostructures with target properties.
Dr Bock appointed Adjunct Associate Professor at North Carolina State University
Dr Henry Bock has recently received international recognition for his research through his appointment as Adjunct Associate Professor in the Department of Chemical and Biomolecular Engineering at North Carolina State University. The appointment recognizes his close links with the department and highlights the scientific expertise he contributes through a number of very fruitful collaborations.
Research Highlight: A review from Dr Scott Dalgarno's group has been published as a Hot Article in a special themed issue of CrystEngComm focusing on Structural Macrocyclic Supramolecular Chemistry. The review describes the evolution of strategies used in the assembly of metal-organic calixarene capsules, with a particular focus on p-carboxylato-calixarenes (Piotr Cholewa's work).
Research Highlight: Work from Prof. Martin Paterson's group has been published in a leading journal of the American Chemical Society, Biochemistry (2014, 53, 787). The work, in collaboration with Dundee Medical School, is a theoretical study detailing how the metformin anti-diabetes drug interacts with copper to determine its biomolecular mode of action. This work will help to understand this important class of drugs, and aid in the design of new and better ones.
ICS Student wins best student talk prize
Ruth Downie, a final year PhD student under the supervision of Jan-Willem Bos, was awarded the Roy Prize for the best student talk at the recent RSC Solid State Chemistry Group Annual Christmas meeting. Ruth's talk on thermoelectric properties of TiNiSn was unanimously agreed by the judges to be far beyond the level expected from a PhD student.
Postgraduate student wins research prize:
Postgraduate student Therese Bergendahl (who works in Prof. Martin Paterson's research group) has been awarded a prize for her research presentation at the Young Modellers' Forum 2013 in London, organised by the Molecular Graphics and Modelling Society for her work on the computational modelling of photodynamic therapy.
ICS Student presents research in India:
Paul Young, who is currently a final year PhD student under the supervision of Dr Ai-Lan Lee, has been selected by the Royal Society of Chemistry to present his research at the J-NOST 9 Organic Chemistry Conference for Research Scholars in Bhopal, India, as part of an 8-member delegation of UK-based PhD students.
ICS Student wins SCI Bursary!
Alex Rosu-Finsen recently won a Rideal bursary from the Society of Chemical Industry (SCI) to help him attend the International Vacuum Congress in Paris and deliver an oral contribution to the programme on his work in laboratory astrochemistry. Details of the award and Alex's contribution to this major international event can be found by following the link: http://www.soci.org/News/Awards/Rideal/Alexander-Rosu-Finsen.aspx
Prof Ken McKendrick and Dr Matt Costen have been awarded £619k from EPSRC, jointly with collaborators Dr John Slattery & Prof Duncan Bruce at University of York, to enhance the fundamental understanding of ionic-liquid (IL) surface structure and to relate this new insight to some key sustainable applications of ILs. Inelastic and reactive scattering of atoms and molecules from liquid surfaces will be developed as a new, chemically specific analytical probe. Co-investigators in the USA, Prof Tim Minton at Montana State University & Prof George Schatz at Northwestern University, will carry out complementary experimental and theoretical studies, supported by a parallel grant from NSF.
The work of Dr Matt Costen and Prof Ken McKendrick is highlighted on the cover of the Journal of Physical Chemistry A, (117, 8163, 2013). This is a combined experimental and theoretical study of the inelastic scattering of electronically excited NO(A) with Ne. They measured the rotational polarization (the plane of rotation) of the scattered NO(A). This displays strong oscillations as a function of scattering angle, reproduced by Quantum Scattering calculations. This is dramatically different to the scattering of ground state NO, and provides new insight into the forces that determine inelastic scattering of radicals.
Three Emerging Investigators 2013: Drs. Jan-Willem Bos, Ai-Lan Lee and Gareth Lloyd are each individually featured in the recent Chemical Communications "Emerging Investigators 2013" special issue. This prestigious issue highlights young up-and-coming researchers from around the world. The ICS and EPS are proud to have three investigators selected by the Royal Society of Chemistry for their "Emerging Investigators" themed program this year, building on the success of previous years with contributions from Dr. Scott Dalgarno and Prof. Martin Paterson. Research papers are:
Jan-Willem Bos' paper describes enhanced thermoelectric performances of TiNiSn-based half-Heuslers.
Ai-Lan Lee's paper describes gold(I)-catalysed direct allylic etherification of unactivated alcohols.
Gareth Lloyd's paper describes benzene triamide supramolecular hydrogels.
Research Highlight: Publication in Nature Chemistry: Joint work of Prof Ken McKendrick on the benchmark elementary reaction O(3P) + H2 ® OH + H with collaborators at Montana State University, USA, has been published in Nature Chemistry (2013, 5, 315). This reaction has, until now, eluded detailed experimental investigation. Now, a laser-induced fluorescence study of the deuterated analogue has revealed product-state distributions that defy the current descriptions of non-Born-Oppenheimer mixing on coupled potential energy surfaces, issuing new challenges to theory. The work is also highlighted in a 'News and Views' article by one of the leading theoreticians in the field (Nature Chemistry 2013, 5, 253).
EPSRC Grant Success: Prof. Stuart Macgregor has been awarded £191 K to study the structure and stability of transition metal alkane s-complexes using computational methods. The project, to be carried out in collaboration with the experimental group of Prof. Andrew Weller at the University of Oxford, will exploit the novel synthesis of these species in the solid state and builds on the isolation and crystallographic characterisation of a stable alkane complex of Rh (see Science, 2012, 337, 1648).
Research Highlight: Work from Prof. Martin Paterson has been published in the flagship journal of the Royal Society of Chemistry, Chemical Science, 2013, 4, 993-1001. The work is a collaboration between experiment and theory, involving nanosecond and femtosecond spectroscopy alongside multistate theory. The paper "Exploring quantum phenomena and vibrational control in sigma* mediated photochemistry" details the non-adiabatic dynamics of thioanisole. It is shown that exotic quantum phenomena can be exploited in order to control possible product branching ratios.
Research Highlight: Chemical Communications 'Hot Article'. A recent publication by Dr Ai‑Lan Lee, PhD student Paul Young and Erasmus student Nina Schopf in Chemical Communications has been chosen as a "Hot Article" and has been highlighted on the RSC Chem. Commun. blog. The work on "Gold(I)-catalysed direct allylic etherification of unactivated alcohols" is an invited article for the forthcoming "Emerging Investigators 2013" themed issue.
Research Highlight: Work from Prof. Martin Paterson had been published in the leading journal Angewandte Chemie International Edition (2012, 51, 11263) The work is a collaboration between synthetic inorganic chemistry, ultrafast spectroscopy and theory, "Two-Photon-Activated Ligand Exchange in Platinum(II) Complexes". It is shown that a novel Platinum complex can undergo ligand substitution after the non-linear absorption of two-photons. The result is important in designing Platinum based anti-cancer drugs. _
Research Highlight: Joint work of Prof Ken McKendrick with collaborators at Radboud University Nijmegen and University of Oxford has been published in Nature Chemistry, (2012, 4, 985). Hydroxyl radicals (OH) are important in many chemical systems, including combustion and atmospheric reactions. However, measuring experimentally the speed and direction of travel of OH with specific forms of internal (rotational, vibrational and electronic) energy, which is a key diagnostic of the mechanism of the process that formed them, has proved difficult. Now, these distributions (the state-to-state differential cross sections) for inelastic scattering of fully state-specified OH with He and Ar have been measured for the first time. This has been made possible by exploiting the velocity-map imaging technique in a crossed molecular-beam arrangement. The measured speed and angular distributions are shown to compare favourably with theoretical predictions. This confirms the quality of calculated potential energy surfaces that are used to describe the astrochemically relevant collisions of OH with He.
Major Grant Success: A grant from the EPSRC has been awarded to Dr Ai-Lan Lee (PI) and Prof. Stuart Macgregor (Co-I). The grant is for £571k for 3 years and is a joint experimental/computational study titled, "Gold-Catalysed Direct Allylic Etherification of Alcohols".
Research Highlight: Work from Dr Martin Paterson has been published in the leading interdisciplinary Journal of the American Chemical Society. "Unraveling Ultrafast Dynamics in Photoexcited Aniline" (JACS, 2012, 134, 12578) is a joint theoretical/ experimental time-resolved laser spectroscopy study of the photochemistry of the aniline molecule. This molecule is an important chromophore in biological systems and this study elucidates the mechanisms by which the molecule can dispose of the energy absorbed from ultraviolet photons, which nature has utilized to make biological building blocks highly photostable.
Major grant success: £305 K EPSRC award to Stuart Macgregor for "Mechanism-led Development of Catalytic C-H Functionalisation". This project will extend our work in mechanistic C-H bond activation and the development of the AMLA concept to incorporate this process into useful C-C, C-N and C-O bond coupling processes. This joint project will involve computational modelling at Heriot-Watt and experimental studies with Dr. Dai Davies at the University of Leicester.
Grant success: Jan-Willem Bos has been awarded a Leverhulme Trust Award with a value of £146k. This three year project is entitled "Reduced Titanium and Niobium Oxide Thermoelectrics". Thermoelectricity is the conversion of heat and electricity, which is envisaged to play an important part in a sustainable energy future. The aim of the grant is to study the waste heat recovery potential of a large class of titanium and niobium oxide materials.
Major grant success: A grant from the EPSRC has been awarded Dr Matt Costen, in collaboration with Dr Dave Townsend and Prof Ken McKendrick. The grant is for £540k for 4 years and is titled 'Start the clock: a new direct method to study collisions of electronically excited molecules'. The project will build a new crossed-molecular beam apparatus equipped with velocity-map ion-imaging, which will be used to study the state-to-state scattering dynamics of electronically excited NO molecules with a range of molecular partners. Further information
Student Highlight: Congratulations to MChem student Robyn Fairbairn who won a prize for her presentation at the 2012 SCI Scottish Undergraduate Research Symposium.Robyn
Research Highlight: Work from Dr Martin Paterson has been published in the new flagship journal of the Royal Society of Chemistry, Chemical Science. The paper, "Comparing the ultraviolet photostability of azole chromophores" is a joint experimental/theoretical study of the photostability mechanisms in some nitrogenic heterocycles. This work shows how nature has chosen certain chromophores over others as these can convert and dissipate electronic energy from UV light to thermal energy and photoprotect biochemical molecules.
Major grant success:A grant from the EPSRC of £504k for 3½ years from September 2012 has been awarded to Prof. A. J. Welch for the project "Bond Activation – the Remarkable Emerging Chemistry of Bis(carboranes)". The project will seek to understand and exploit the way in which two linked carborane cages can cause unusual bond activation e.g. the reductive cleavage of an aromatic C–C bond at room temperature (Angew. Chem. Int. Ed., 2010, 49, 4943 and Fig.)
Major grant success: A grant from the EPSRC has been awarded to Dr Martin Paterson in collaboration with Dr Vas Stavros (Warwick). The Heriot-Watt share is £70k. The grant is for 3 years, "Towards Excited State Dynamics in Nucleosides", and is a joint experimental/theoretical study involving ultrafast laser spectroscopy and non-adiabatic quantum chemistry, to study the photostability mechanisms in the building blocks of life.
Major grant success: A grant from the EPSRC has been awarded to Dr Martin Paterson in collaboration with Prof. Ian Galbraith (HWU Physics), and Prof. Ifor Samuel (St Andrews Physics). The Heriot-Watt share is for £439k for 3 years and is titled "The Influence of Excited State Physics in Conjugated Polymer Devices". The project will involve the use of non-linear response theory to model the electronic structure, and relaxation processes occurring in the important new class of optoelectronic devices built from conjugated organic materials.
Major grant success: A grant from the EPSRC has been awarded to Prof. Stuart Macgregor in collaboration with Prof. Mike Whittlesey at the University of Bath. The grant is for £297k for 3 years and is titled "Catalytic Functionalisation of Aromatic Fluorocarbons". The project is based on the observation of an usual regioselectivity in a hydrodefluorination reaction and aims to design new catalysts for the selective defluorination of flurooaromatics. For details click here
Research Highlight: Work from Dr Martin Paterson and PhD student Therese Bergendahl has been published in the 2012 special issue of Chemical Communications highlighting emerging investigators. This theoretical work showed how subtle changes to the core aromatic electronic structure of porphycene macrocycles can greatly enhance their two-photon absorption properties, which have high potential in optical photodynamic anti-cancer treatments. (DOI: 10.1039/C1CC14332H)
Student Highlight: Congratulations to third year undergraduate James Sanderson who has been selected for an AstraZeneca Research Bursary for the duration of his degree. James will spend a placement year at AstraZeneca from summer 2012 as part of his MChem Chemistry with Industrial Experience degree at Heriot-Watt.
Research Highlight: A recent publication by Scott Dalgarno and Euan Brechin in Chemical Communications has reported the formation of calixarene-supported rare earth octahedra and has been highlighted in ACS Noteworthy Chemistry. For more information click here.
Major grant success: A grant from the EPSRC has been awarded to Dr Martin Paterson (PI) and Dr Magnus Bebbington (Co-I). The grant is for £476k for 3 years and is titled, "New Porphycene Macrocycles for Applications in Two-Photon Absorption: Optimisation and Synthesis".
Research Highlight: Is Electronegativity a Useful Descriptor for the Pseudo-Alkali Metal NH4? Alexander Whiteside, a PhD student working under supervision of Prof. Maciej Gutowski, addressed this question in a collaborative project with Dr. Sotiris Xantheas from the Pacific Northwest National Laboratory. They computed properties of ammonium's binary complexes with astatine and of selected borohydrides and confirmed the similarity of NH4 to the alkali metal atoms. Even though ammonium is isoelectronic with sodium, its electronegativity is most similar to potassium, while the ionic radius to rubidium. They have paid particular attention to the molecular properties of ammonium (angular anisotropy, geometric relaxation, and reactivity), which can cause deviations from the behaviour expected of a conceptual "true alkali metal" with this electronegativity. 'This work opens up the opportunity to developing a comprehensive view on other pseudo-alkali metal species, pseudo-halogens and other pseudo-atoms' says Alexander Boldyrev of Utah State University. The results were published in Chem. Eur. J., 2011, DOI: 10.1002/chem.201101949 and highlighted in RSC Chemistry World.
Grant success: Electronic Energy Quenching via Non-Adiabatic Pathways. Dr Martin Paterson has been awarded a 3 year grant from the Leverhulme Trust with a value of £140k.
Research Highlight: Dalton Transactions 'Hot Article'. The Heteroborane and Computational Chemistry research groups, in collaboration with colleagues at the universities of Edinburgh and Salford, have recently described the molecular structures of 1,2-closo-P2B10H10 (1) and 1,2-closo-As2B10H10 (2) by gas electron diffraction and compared the results obtained with those from computation at the MP2/6-31G** level of theory. The first examples of metalladiphosphaboranes and a considerable extension of the range of known metalladiarsaboranes are also reported, these compounds being prepared from deboronated derivatives of 1 and 2, respectively. See R. McLellan, N. M. Boag, K. Dodds, D. Ellis, S. A. Macgregor, D. McKay, S. L. Masters, R. Noble-Eddy, N. P. Platt, D. W. H. Rankin, H. E. Robertson, G. M. Rosair and A. J. Welch, Dalton Trans., 2011, 40, 7181.
Research Highlight: Dr Ai-Lan Lee's Chemical Communications paper on "Gold(I) "Click" 1,2,3-Triazolylidenes: Synthesis, Self-assembly and Catalysis" in collaboration with Dr James Crowley at University of Otago, has been featured as one of the Gold 100 Article Collection by RSC and the World Gold Council to celebrate gold's role in science and technology in the International Year of Chemistry.
LASSIE in Brussels: LASSIE, the large European network coordinated by Prof. Martin McCoustra is participating in a large public engagement event with the European Commission and European Parliament in Brussels (see here). The event will include the Stars 'r' Us! exhibit. LASSIE focuses on the investigation into whether life began due to complex organic molecules being manufactured in the freezing centres of interstellar clouds. Professor McCoustra works alongside astronomers and astrophysicists from 13 higher education institutes based across Europe, including Denmark, France, Germany, Italy, Sweden and the Netherlands.
Congratulations to the prize winners from MChem day 2010-2011: Four prizes were given to the winners (2 x poster and 2 x presentation) as voted for by the students. Winners pictured with Prof. Stuart Macgregor and Prof. Ken McKendrick.
Congratulations to Prof. Ken McKendrick upon his election to a Fellow of the Royal Society of Edinburgh (RSE). The new Fellows were elected after a rigorous four-stage selection process culminating in a ballot of the entire Fellowship. Each of the RSE Fellows will be encouraged to contribute to the aims and objectives of the Society, including the provision of expert policy advice to Government and Parliament, outreach education programmes for young people, public engagement events such as conferences and discussion forums, and working on the selection panels for research and enterprise Fellowships. Lord Wilson of Tillyorn, the President of the RSE commented: "I am delighted to be able to announce the new intake of Fellows – each has achieved excellence in his or her field of work, which has been recognised by their peers through their election to the RSE."
Chemical Communications Emerging Investigator Lectureship for Scott Dalgarno: The Editorial Board of Chemical Communications (Royal Society of Chemistry) have chosen Dr Scott Dalgarno to be the first recipient of this new award in 2011 'for contributions to supramolecular chemistry, in particular the assembly and properties of calixarenes'. The award involves a lecture tour of China in September this year, with presentations at ISACS6 (Challenges in Organic Materials & Supramolecular Chemistry) in Beijing, the 2011Chemical Science Symposium in Nanjing and Zhejiang University.
Research Highlight: A combinatorial-computational tool for finding the most stable conformers. Sanliang Ling, a PhD student working under supervision of Prof. Maciej Gutowski, developed a combinatorial-computational method for finding the most stable molecular conformers. A user specifies which bonds will be rotated and with which increments and a library of initial structures is automatically created. Next, the "fitness" level of each member of the library is probed using a theoretical model selected by the user. The tool SSC (Systematic Screening of Conformers) is available at http://sscf.sf.net and the paper, published in the Journal of Computational Chemistry was highlighted in a front cover feature.
Research Highlight: Dalton Transactions 'Hot Article'. The Heteroborane and Computational Chemistry research groups, together with the Spectroelectrochemistry group at the University of Siena, Italy, have recently collaborated on a project in which new icosahedral carboranes bearing strongly electron-withdrawing fluorinated aryl substituents were prepared and studied. Judicious choice of substituent allows control of the reduction potentials of these molecules (figure) allowing us to identify which carboranes should afford the most stable (with respect to oxidation) reduced derivatives, which is of potential importance in the synthesis of supraicosahedral species. See H. Tricas, M. Colon, D. Ellis, S. A. Macgregor, D. McKay, G. M. Rosair, A. J. Welch, I. V. Glukhov, F. Rossi, F. Laschi and P. Zanello, Dalton Trans., 2011, 40, 4200.
Research Highlight: Prof. Ken McKendrick, in collaboration with a group at Sandia National Lab, Livermore, CA, has published a paper in the Journal of Chemical Physics that has been selected as a 'research highlight' by the Editor, and also ranked amongst the top-20 downloaded papers for March. The work, carried out during exchange visits to Sandia, focuses on'Direct angle-resolved measurements of collision dynamics with electronically excited molecules: NO(A2Σ+) + Ar'. See J. J. Kay, G. Paterson, M. L. Costen, K. E. Strecker, K. G. McKendrick and D. W. Chandler, J. Chem. Phys., 134, 091101 (2011).
Grant success: Calixarenes: Metal-Organic Frameworks and Discrete Superstructures. Dr Scott Dalgarno has been awarded a grant by EPSRC to study the formation of discrete and polymeric structures using nanometre scale building blocks. The project is in collaboration with Prof. Euan K. Brechin at the University of Edinburgh and Prof. Andrew I. Cooper at the Centre for Materials Discovery (University of Liverpool) and has a total value of £376k.
Research Highlight: Prof. Ken McKendrick has published an invited perspective article and accompanying 'perspectives video' in the Journal of Physical Chemistry Letters. The article discusses the use of reactive projectiles to probe liquid surfaces. See C. Waring, P. A. J. Bagot, M. L. Costen and K. G. McKendrick, J. Phys. Chem. Lett., 2011, 2, 12–18.
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