MRI: Acquisition of a Single Crystal X-ray Diffractometer to Advance Structural Analysis in Chemical, Biochemical, and Material Sciences at Texas State University

This award is jointly supported by the Major Research Instrumentation (MRI) and the Chemistry Research Instrumentation (CRIF) programs. Texas State University - San Marcos is acquiring a a single crystal X-ray diffractometer with Cu and Mo sources and a high resolution detector to support the research of Professor Todd W. Hudnall along with colleagues Sean M Kerwin, Ryan L Peterson, Xijun Shi, and David Schilter.

The studies impact many areas, including chemical synthesis, bioinorganic/medicinal/biochemistry, and materials science and engineering. 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 as well as research and research training of undergraduate and graduate students in chemistry and biochemistry at this institution. This instrument augments a diverse area of research and student training across multiple departments at Texas State University - San Marcos, which is the second largest four-year public Hispanic Serving University in the nation.

The instrument benefits the research and training of research groups at local and regional PUIs who do not have easy access to this research capability.

The award is aimed at enhancing research and education at all levels. It especially impacts studies correlating molecular structure, orientation, and dynamics. Researchers will use the scXRD to study several exciting projects in three primary areas: i) chemical synthesis, ii) bioinorganic/ medicinal/and biochemistries, and iii) materials science and engineering.

Specific research projects in chemical synthesis include the development of p-acidic carbene ligands for applications in catalysis and renewable energy, the determination of relative and absolute stereochemistry of synthetic compounds produced in natural product total synthesis campaigns, and the structure-property relationships governing the physical properties of liquid azobenzne derivatives. Research will be enabled that is aimed at the development methyl-coenzyme M reductase biomimetics for deeper understanding of energy metabolism. scXRD will be combined with NMR and mass spectrometry to interrogate the structure of nickel complexes mimicking the active site of these enzymes.

Additionally, scXRD will provide understanding of the active-site design of extracellular copper acquisition proteins from the fungal pathogen Pseudogymnoascus destructans (Pd), as well as to describe the metal binding properties of a secreted small molecule metal binding chalkophore secreted by Pd under Cu-stress conditions. The development and characterization of novel chemotherapeutics will also be realized by combining scXRD with 1D and 2D NMR spectroscopic techniques.

In addition to augmenting various forms of chemical and biochemical analysis, the scXRD will enable new research efforts in several areas of materials science and engineering. Inclusive in these areas is the interrogation of the microstructures and hydration chemistry of cementitious construction materials focused on recycled aggregates and multifunctional materials for smart infrastructure.

Research on printable nanomaterials for flexible electronic and photonics applications will also be possible.

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.