title: The local kinetic energy profile of an inverted carbon-carbon bond reveals and refines its charge-shift character.
abstract: Analysis of the kinetic energy density within a molecule identifies patterns in its electronic structure that are linked to the concept of charge-shift bonding. This is illustrated in a detailed study of twelve molecules, possessing carbon-carbon covalent as well as carbon-carbon charge-shift bonds in various degrees of orders, including propellanes and heteropropellanes. Regions of slow electrons are fundamental for such a correlation, and a RoSE (region of slow electrons) indicator ν(±), based on the positive definite kinetic energy density τ, is employed to characterize classes of charge-shift bonds in terms of its full topology of all critical points of rank three.
authors.affiliation: KemKom, 1215 Ursulines Avenue, New Orleans, Louisiana 70116 (USA). jacobsen@kemkom.com.
authors.forename: Heiko
authors.initials: H
authors.lastname: Jacobsen
keywords: bond theory; charge-shift bonding; covalent bonding; local kinetic energy; quantum chemical topology