The Chemical Structure, Dynamics and Mechanisms Program in the Chemistry Division at the National Science Foundation supports Professor Paul Schleyer of the University of Georgia, for the development of computational chemistry methodology to study novel chemical architectures. The goals of this work are to understand structure and bonding in exotic systems such as metal and metal hydride clusters, fullerenes, aromatic compounds, and hypervalent carbon systems. Evaluations of bond length strain, angle strain, aromaticity, hyperconjugation, homoconjugation in a systematic way will lead to a deeper understanding of chemical structure and bonding at a fundamental level.
Broader impacts of the research include training opportunities for students in computational chemistry. Some of the novel structures, such as metal hydride clusters and the hypervalent carbon and hydrogen species, may be detectable in interstellar space and are therefore of interest to the astronomy community. There is also potential for this work to lead to new techologically advanced materials.
