Application by the School of Chemistry and the School of Pharmacy, University of East Anglia, for enhanced single-crystal X-ray diffraction facilities

Lead Research Organisation: University of East Anglia
Department Name: Chemistry

Abstract

We are requesting resources under the Strategic Equipment Process for a dual-probe single-crystal X-ray diffraction system to underpin a broad range of research and development programmes in molecular sciences in Eastern England and to establish this facility as a regional centre.
The determination of molecular structure by single-crystal X-ray diffraction is a key analytical technique, unrivalled in the information it provides about constitution, chemical bonding, stereochemistry, intra- and intermolecular interactions and phase changes of solid compounds. It is also often the cheapest form of precision analysis. This proposal seeks to take advantage of the technological step-changes in crystallography in the last 15 years to provide a new system capable of generating structural information on a wide range of compounds, from small molecule crystals to bio materials. This new facility will offer much improved capability, well beyond simply replacing the existing outdated equipment that has become economically unsustainable. It will be able to handle much smaller crystals and acquire data much faster, enabling us to broaden the user base and to tackle a much wider range of problems, including experiments we were not able to carry out before, such as the study of temperature-dependent phase changes in pharmaceutical materials. Given the geographical distribution of research centres in Eastern England, this instrumentation is of key strategic importance to UEA and will be operated as a generally accessible shared Norwich Research Park (NRP) facility. The University has agreed to provide long term management and maintenance support to ensure the continued successful operation beyond the lifetime of the grant.

Planned Impact

X-ray crystallography underpins any research that deals with molecular structure, from catalysis to materials and pharmaceuticals. The outcomes of this facility will therefore impact very widely on academic, industrial research and development. Given this fundamental support role, this equipment will impact on at least seven EPSRC priority areas: (1) Novel and Efficient Chemical Synthesis, (2) Catalysis, (3) Materials for Energy Applications, (4) Functional Materials, (5) Synthetic Coordination Chemistry, (6) Synthetic Organic Chemistry and (7) Synthetic Supramolecular Chemistry.
The Pathways to Impact statement sets out examples of past scientific and economic impact where molecular structure determinations have played a crucial role. Within the UEA context of the research groups that will most directly benefit, the impact will be
(A) Academic: (a) structure, bonding and reactivity of hitherto unknown classes of metal compounds; (b) intermediates in metal-catalysed synthesis; (c) fine chemicals and stereochemistry, (d) catalysts for hydrogen generation and hydrogen-generating pathways, (e) redox-active and porous materials, (f) hydrogen-bonded and polymorphic systems (g) thermal stability and phase transformations of pharmaceutical solid forms.
(B) Industrial impact: UEA has numerous industrial collaborations, which illustrate societal and economic impact arising from past structure-supported research. These include multinational polyolefin producers (a multi-billion dollar industry), and display technology for organic light-emitting diodes, where UEA researchers invented new types of organometallic photoemitters that are now subject to a $1.1M collaboration agreement with a leading producer of electronic displays (which, again, is a multi-billion dollar industry). In addition, there will be impact through postgraduate training and enhancement of employability.

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