Date of Award

Spring 5-20-2019

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

John Hall, Ph.D.

Second Advisor

Dinadayalane Tandabany, Ph.D.

Third Advisor

Conrad Ingram, Ph.D.

Abstract

This study addresses the structure and the bonding in the family of tetrahedral boranes. The specific molecules studied are the series B4X4 (X=H, F, Br, Cl, I), the series B4BrCl3, B4Br2Cl2, and B4Br3Cl and tetra-tert-butyl-tetraborane, t-Bu4B4. The research presented herein employs the Hartree-Fock Self Consistent Field (HFSCF), the Moller-Plesset second-order perturbation theory (MP2), and the Density Function Theory (DFT). A variety of basis sets was employed. Our calculations are the first theoretical studies of B4Br4, B4I4, B4BrCl3, B4Br2Cl2, and B4Br3Cl, and are also the first calculations for the D4h structures of any of these molecules, except for B4H4. These results were compared with experimental results, where such comparisons can be made. The most energetically stable structure for all the B4X4 and B4BrnClm molecules has symmetry Td.

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