Chemistry News
Selected news articles from Chemistry
2013
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.
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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).
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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).
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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.
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2012
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.
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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.
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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”.
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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.
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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.
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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.
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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
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Student Highlight: Congratulations to MChem student Robyn Fairbairn who won a prize for her presentation at the 2012 SCI Scottish Undergraduate Research Symposium.Robyn
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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.
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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.)
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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.
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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.
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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
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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)
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2011
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.
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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.
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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”.
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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.
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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.
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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.
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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.
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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.
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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.
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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.”
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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.
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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.
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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.
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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(A2S+) + 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).
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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.
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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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See Chemistry news archive for more information about older news.