Research Initiation Award: Characterization of Crystal Structures of Novel Materials using State-of the-Art Computational Techniques and Applications

Xavier University Of Louisiana, New Orleans LA

Investigators

Abstract

The Historically Black Colleges and Universities-Undergraduate Program (HBCU-UP) Research Initiation Awards (RIAs) provide support to STEM junior faculty at HBCUs who are starting to build a research program, as well as for mid-career faculty who may have returned to the faculty ranks after holding an administrative post or who needs to redirect and rebuild a research program. Faculty members may pursue research at their home institution, at an NSF-funded Center, at a research intensive institution or at a national laboratory. The RIA projects are expected to help further the faculty member's research capability and effectiveness, to improve research and teaching at his or her home institution, and to involve undergraduate students in research experiences. With support from the National Science Foundation, Xavier University will conduct research in computational chemistry. This research will aid in enhancing Xavier's research capabilities and the educational experiences of undergraduates. This project may increase the retention and graduation rates of undergraduate students at Xavier University, a primarily undergraduate institution, by providing students with cutting-edge skills and research opportunities that can increase their success in STEM fields. The research and educational efforts are expected to expand the participation of groups underrepresented in computational chemistry and support the nation's efforts in building a robust STEM workforce. The aim of this Research Initiation Award proposal is to involve undergraduate students at Xavier University in computational chemistry research. This study will investigate the nature of R-X...pi interactions, a newly discovered type of noncovalent interaction whose properties have not yet been characterized systematically. R-X...pi interactions have been identified as being important in protein-ligand complexes and have begun to be used to compose new materials, strongly indicating the efficacy of this interaction motif as a building block in the design of novel chemical structures. The proposed research aims to elucidate the properties of R-X...pi interactions and compare these properties to those of more common noncovalent interaction types. This research will offer students the opportunity to learn generally about the scientific method, analysis of scientific data, and presentation of scientific results and, more specifically, to learn about the operation of computers (unix environment), molecular electronic methods, and noncovalent interactions. This research experience will offer the students a chance to explore scientific research as a career path.