Structuring the Future - Underpinning world-leading science in EaStCHEM through cutting edge characterisation

Lead Research Organisation: University of St Andrews
Department Name: Chemistry

Abstract

This proposal is for investment in the infrastructure for structural characterisation in EaStCHEM (Schools of Chemistry at the University of St Andrews and the University of Edinburgh). The utility of many chemicals and materials is intimately connected to their structural architecture, and knowledge of their structure is therefore vital in understanding how to maximise impact and to develop new cutting edge programmes in some of the most important areas of current scientific research. The investment will be in major techniques employed for structural characterisation, single crystal X-ray diffraction (StA), powder X-ray diffraction (StA), solid state NMR (StA), liquid state NMR (UoE), LC-MS (UoE), imaging/ion mobility MS (UoE), underpinning and enabling a significant proportion of the world-leading research in the joint School.

Our vision is to invest heavily in both the infrastructure and training in structural science to provide increased capability for world-leading experiments that will underpin a wide range of our science that has both quality and breadth. The quality of the science that will be enabled through this investment (see below for details) covers science that fits into many of the EPSRC priority areas (e.g. catalysis, energy storage materials, healthcare technologies etc) and many of the Grand Challenge themes (e.g. Dial-a-molecule, Directed assembly of Extended Systems etc). Therefore the National Importance in this proposal is implicit in these EPSRC designations. However, we strive to provide an environment where the quality of the chemistry enabled by investment such as this has significant global impact, and includes specific aims of accelerating our impact on the non-academic world. To this end the EaStCHEM strategy looks to emphasise high impact research that enhances academic-industry interactions with the overall goal of enhancing the economic and social impact of chemistry research as well as promoting fundamental science of the highest possible quality. This strategy includes the development of strong training programmes for graduate students and industrial researchers based around the unique collection of available infrastructure and technical expertise.

There are clear links between the proposed infrastructure and the important challenge themes in the EPSRC portfolio. The Energy, Healthcare Technologies and Manufacturing the Future are the three most pertinent themes which will be directly impacted by the research infrastructure. Within the themes there are many research areas that map directly with the proposed research - many of which have been identified for growth in EPSRC funding (e.g. catalysis, energy storage) as well as other important research areas scheduled for maintained funding (fuel cell technologies, synthetic coordination and supramolecular chemistry etc).

Planned Impact

Our major focus areas in this equipment call are in the support of new materials ; catalysis and synthesis;
chemical biology and health.

Commercial Entities
The increased equipment resource base will allow our researchers, to develop high-quality partnerships with industry partners which they not have been able to do without the equipment funding due to
under-utilized our out-of-date pieces of equipment. The research outputs from these collaborations allow the development of new products and processes for market, including new energy storage and utilisation technologies (batteries, fuel cells, hydrogen storage MOFS), drugs, catalysts and electronic materials.
Similarly, provision of research expertise and equipment access through various programmes to Scottish and UK SMEs allows them to maintain their market position, stabilize or increases their employee numbers, and weather the current economic climate.

Government and Policy Makers
USTAN physical scientists have in the past provided expert testimony to national parliamentary panels (Holyrood and Westminster, for example on geothermal energy), and lead international (NIH, NASA) as well as national research council projects, and expect our capacity to deliver such impacts to continue through support of an enhanced equipment base.

Research Students and PDRAs: Training Highly Skilled Researchers
The University has a strongly research driven approach to teaching and the new facilities will be used in outreach activities with direct benefit to the quality of national and international students, and in particular EPSRC-funded PhD students. The skills gained include training in cutting edge measurement technology, advanced data analysis tools and the ability to solve complex problems independently.

Broader National Impact
The specialist facilities will be made available to other academic researchers within Scotland.

Publications

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Ackermann K (2015) Assessing dimerisation degree and cooperativity in a biomimetic small-molecule model by pulsed EPR. in Chemical communications (Cambridge, England)

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Aitken K (2015) The X-ray Structures of 2,4-Dibromothiazole and 2,4-Diacetyl-5-bromothiazole in Journal of Chemical Crystallography

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Aitken R (2015) Novel ether and thioether macrocycles from phthalaldehyde in Tetrahedron Letters

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Bidal YD (2015) A simple access to transition metal cyclopropenylidene complexes. in Chemical communications (Cambridge, England)

 
Description This was a core piece of equipment which supported a wide range of projects include drug development, catalysis, materials and supramolecular science.
Exploitation Route Drug discovery, drug delivery, new battery materials are all being developed as a consequence of this work
Sectors Chemicals,Electronics,Energy

 
Description The structural work has influenced drug design, catalyst development and new fuel cells
First Year Of Impact 2015
Sector Chemicals
Impact Types Cultural,Economic

 
Title CCDC 1026309: Experimental Crystal Structure Determination 
Description Related Article: Andreas Nordheider, Alexandra M. Z. Slawin, J. Derek Woollins and Tristram Chivers|2015|Z.Anorg.Allg.Chem.|641|405|doi:10.1002/zaac.201400452 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title CCDC 1034467: Experimental Crystal Structure Determination 
Description Related Article: Alan R. Healy, Miho Izumikawa, Alexandra M. Z. Slawin, Kazuo Shin-ya, Nicholas J. Westwood|2015|Angew.Chem.,Int.Ed.|54|4046|doi:10.1002/anie.201411141 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title CCDC 1046834: Experimental Crystal Structure Determination 
Description Related Article: Siobhan R. Smith, Charlene Fallan, James E. Taylor, Ross McLennan, David S. B. Daniels, Louis C. Morrill, Alexandra M. Z. Slawin, Andrew D. Smith|2015|Chem.-Eur.J.|21|10530|doi:10.1002/chem.201501271 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title CCDC 1057152: Experimental Crystal Structure Determination 
Description Related Article: Mohammed Salah Ayoup, David B. Cordes, Alexandra M. Z. Slawin, David O'Hagan|2015|Org.Biomol.Chem.|13|5621|doi:10.1039/C5OB00650C 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title CCDC 1410758: Experimental Crystal Structure Determination 
Description Related Article: Nassilia Attaba, James E. Taylor, Alexandra M. Z. Slawin, and Andrew D. Smith|2015|J.Org.Chem.|80|9728|doi:10.1021/acs.joc.5b01820 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title CCDC 1417553: Experimental Crystal Structure Determination 
Description Related Article: Anna Pintus, M. Carla Aragoni, Francesco Isaia, Vito Lippolis, Dominique Lorcy, Alexandra M. Z. Slawin, J. Derek Woollins, Massimiliano Arca|2015|Eur.J.Inorg.Chem.||5163|doi:10.1002/ejic.201500777 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title CCDC 1432662: Experimental Crystal Structure Determination 
Description Related Article: Susan E. Henkelis, Laura J. McCormick, David B. Cordes, Alexandra M.Z. Slawin, Russell E. Morris|2016|Inorg.Chem.Commun.|65|21|doi:10.1016/j.inoche.2016.01.007 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Data Underpinning Article: Extending the Family of V4+ S = ½ Kagome Antiferromagnets 
Description  
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title Data underpinning - Fluorine in fragrances: Exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones. 
Description  
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title Data underpinning - Orthogonal recognition processes drive the assembly and replication of a [2]rotaxane 
Description  
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Data underpinning Unusual Intermolecular "Through-Space" J Couplings in P-Se Heterocycles 
Description  
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title Data underpinning: Electrodeposition of Gold Templated by Patterned Thiol Monolayers 
Description  
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Data underpinning: Organocatalytic synthesis of fused bicyclic 2,3-dihydro-1,3,4-oxadiazoles through an intramolecular cascade cyclization 
Description  
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Data underpinning: Unprecedented strongly panchromic absorption from proton switchable iridium(III) azoimidazolate complexes 
Description  
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title Data underpinning:Nano-socketed nickel particles with enhanced coking resistance grown in situ by redox exsolution 
Description  
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
 
Title Enhancing the photoluminescence quantum yields of blue-emitting cationic iridium(III) complexes bearing bisphosphine ligands (dataset) 
Description  
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes