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Computational Studies Of Hydroboration: Remote Functional Groups And Ring Size Effects, Sarah Liberty Olbrich

Honors Theses

This study is a preliminary computational study of the energies of complex molecules. We are looking at the roles of remote heteroatoms in the hydroboration of propellane systems and ring size effects in the solvolysis of cyclic alkyl halides was examined using computational methods. Geometry and transition state optimizations were done using semi empirical (MNDO. AMI) and ab initio (STO-3G, 3-2IG, and 6-31G*) methods. Attempts to correlate computational results with previously reported data will be presented.