Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Quantum Physics
An Ab Initio Study Of Bonding In The Ag-Clpx3 Complex (For X = H, F), Michael Ryan
An Ab Initio Study Of Bonding In The Ag-Clpx3 Complex (For X = H, F), Michael Ryan
HON499 projects
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 …