Date

Spring 2017

Document Type

Honors Project

Department

Chemistry/Biochemistry

First Advisor

Dr. Zeb Kramer

Second Advisor

Dr. Vincent Kling

Abstract

Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses were performed on AgCl-PX3 complexes, where X = H, F. The analyses indicate the presence of a 3- center- 4- electron (3c4e) hyperbond between the Cl, Ag, and P atoms, formed by a charge transfer from the occupied p orbital of the phosphorus and Lowest Unoccupied Molecular Orbital (LUMO), (nominally a σ*.). Delocalization of the complexes’ electrons results from these interactions. Furthermore, the complexes were bound predominately by electrostatic interactions (approximately 80%), as opposed to covalent bonds. The structures are resonance stabilized with the Cl-Ag and Ag-P bonds having natural bond orders of ~0.5.

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