With this award from the Major Research Instrumentation (MRI) Program that is cofunded by Chemistry, Professor Thomas Gunnoe from University of Virginia and colleagues Michal Sabat and Cameron Mura will acquire an X-ray diffractometer. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) synthetic studies including catalysis, (b) biomaterials, (c) organometallic chemistry and homogeneous catalysis, (d) photophysics, (e) organic materials, and (f) surface science.

An X-ray diffractometer allows accurate and precise measurements of the full three dimensional structure of a molecule, including bond distances and angles, and provides accurate information about the spatial arrangement of a molecule relative to neighboring molecules. The studies described here will impact a number of areas, including organic and inorganic chemistry, materials chemistry and biochemistry. This instrument will be an integral part of teaching as well as research.

Project Report

Molecular and macromolecular structure is central to understanding the function and properties of nearly all materials, including catalysts, biological systems and functional materials. X- ray diffraction is one of the primary methodologies used to elucidate three-dimensional structures in atomic detail.The objective of this proposal was to acquire a state-of-the-art single-crystal charge coupled device (CCD) diffractometer to augment the growing infrastructure in X-ray instrumentation at the University of Virginia. X-ray crystalography is the ultimate tool for the unequivocal determination of molecuar structure and conformation. It is used to elucidate structures in a range of disciplines incuding catalysis, chemical biology, organometallics, materials science and organic chemistry, and is therefore an indispensable method to illuminate the link between molecular structure and function. The new UVA diffractometer replaced a Bruker SMART APEX I CCD diffractometer, which had been maintained for over a decade in the Chemistry Department's Molecular Structure Laboratory. In order to satisfy the needs of multiple research groups pursuing diverse projects, we acquired a Bruker Kappa Duo diffractometer, which combines molybdenum and copper X-ray sources with a highly accurate goniometer. The Kappa Duo system has provided an instrument that is useful to a broad array of research groups including those working with small molecules, large biomolecules and materials. The new Bruker Kappa Duo diffractometer has been used to generate data for the determination of 275 new structures, incuding those of novel organic and organometallic compounds with importance for catalysis, during the period of June 2012 through August 2014. These data have been used in over 25 pubications by research groups in the Chemistry and Physics Departments as well as the Materials Science and Engineering and Chemical Engineering Departments of the University of Virginia. The instrument has also supported research performed at the University of Virginia School of Medicine. The new difractometer has also benefitted teaching efforts at the University of Virginia. For example, students from mutiple departmental units have been offered a number of courses employing the Bruker Kappa duo system; these include CHEM5380-Molecular Structure Determination by Diffraction Methods and the combined undergraduate/graduate course MSE4592/6592- X-Ray Scattering Techniques in Materials Science. In addition, several research groups from predominantly undergraduate institutions were invoved in X-ray structure analyses that were performed both for research and educational purposes. There have also been training sessions within the Nanoscale Materials Characterization Facility (which hosts the instrument), exposing undergraduate students, graduate students, women and members of underrepresented groups to advanced structural research. A structural database has been created on the University of Virginia web page to allow rapid access to structural data on campus as well as remote locations. Also, over 40 structures have been deposited in the Cambridge Crystallographic Database.

National Science Foundation (NSF)
Division of Chemistry (CHE)
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Carlos A. Murillo
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University of Virginia
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