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The Local Kinetic Energy Profile of an Inverted CarbonCarbon Bond Reveals and Refines its Charge‐Shift Character
Author(s) -
Jacobsen Heiko
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402184
Subject(s) - kinetic energy , covalent bond , carbon fibers , charge (physics) , molecule , chemical physics , electron , chemistry , charge density , electronic structure , molecular physics , character (mathematics) , atomic physics , computational chemistry , materials science , physics , organic chemistry , quantum mechanics , composite number , composite material , geometry , mathematics
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.