The quantum theory of atoms-in-molecules (QTAIM) defines bonding in terms of the topology of the electron density and the properties of defined critical points, etc. Bonding is typically classified, as in the commonly used “bond-type triangle” diagrams, as ionic, covalent, or metallic based on the average and difference of the electronegativities of the bonded atoms. We have considered the molecules LiX, XF, CH3X, SiH3X, and X2 (X = Li, BeH, BH2, CH3, NH2, OH, F) as well as the diatomics Y2 (Y = Li, Be, B, C, N, O, F, Na, K, Rb, Cs) to survey a wide variety of differing bonds and to attempt to correlate properties of the electron density topology with traditional characterization of the bond type.

Quantum theory of atoms-in-molecules (QTAIM) consideration of the electron density properties of ionic, covalent, and metallic bonds

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.