MRI: Acquisition of a Single Crystal X­-ray Diffractometer (SC-XRD) to Strengthen Research in RI and Greater New­ England

This award is supported by the Major Research Instrumentation and the Chemistry Research Instrumentation programs. Brown University is acquiring a single crystal X-ray diffractometer (SCXRD) to support Professor Jerome Robinson and colleagues Lai-Sheng Wang, Ming Xian, Eunsuk Kim and Paul Williard. In general, 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 impact many areas, including organic and inorganic chemistry, materials chemistry, and biochemistry. This instrument is an integral part of teaching, research and research training of undergraduate and graduate students in chemistry and biochemistry as well as collaborators from eleven regional universities in the New England area.

The award of this diffractometer is aimed at enhancing research and education at all levels, especially in areas. It especially impacts the elucidation of the structures of reactive multinuclear reduced oxygen species of copper and catalysts for the synthesis of biodegradable polymers and the characterization of reactive intermediates relevant to iron-sulfur clusters and their reactivity with hydrogen sulfide, nitrous oxide, and oxygen species.

The instrumentation is also used for determining the structure of gold and gold hydride clusters and the absolute structure of species derived from biorthogonal reactive sulfur species. The instrument also serves researchers establishing the structure of organolithium aggregates which are key to understand selectivity for abundant carbon–carbon bond forming reactions.

Some projects using the diffractometer fro neighboring institutions involve elucidation of the structures of metal-based small-peptide with possible therapeutic properties (U Rhode Island) and determining the structure of small molecule inhibitors of the enzyme O-GlcNacase (Bryant U) and identifying potential catalytic intermediates of iron-based carbon dioxide reduction catalysts (Providence College). Two additional projects from U Conn that also utilize the diffractometer are the determination of the structure of catalyst intermediates involved in electrocatalytic and photocatalytic reduction of carbon dioxide and the establishment of the solid-state structure-function relationships for complexes of copper and the lanthanides which display some of the brightest circularly-polarized luminescence.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.