Date of Award
Dr. Zeb Kramer
Dr. Vincent Kling
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.
Ryan, Michael, "An Ab Initio Study of Bonding in the Ag-ClPX3 Complex (for X = H, F)" (2017). HON499 projects. 46.
Atomic, Molecular and Optical Physics Commons, Physical Chemistry Commons, Quantum Physics Commons