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Covalent bond orders and atomic valence indices in the topological theory of atoms in molecules
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This article is published in The Journal of Physical Chemistry.The article was published on 1994-05-01. It has received 277 citations till now. The article focuses on the topics: Valence (chemistry) & Covalent bond.read more
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A Bond Path: A Universal Indicator of Bonded Interactions
TL;DR: In this paper, the Ehrenfest force acting on an element of ρ(r) and the virial field that determines its potential energy are obtained from equations of motion for the electronic momentum and virial operators, respectively.
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The Lewis Model and Beyond
TL;DR: The electron pair density, in conjunction with the definition of an atom in a molecule, enables one to determine the average number of electron pairs that are localized to each atom and the number that are formed between any given pair of atoms as mentioned in this paper.
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Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study.
TL;DR: While the electrophilicity of the molecules accounts for the reactivity toward nucleophiles, it is shown that a simple index chosen for the nucleophilicity, Nu, based on the HOMO energy is useful explaining the reactsivity of these CD ethylenes toward electrophiles.
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Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.
TL;DR: An enlighting contribution of modern VB theory on the benzene structure has been brought by Shaik et al., who have shown that the hexagonal symmetry of benzene is due to the σ-system because the π component is distortive along a Kekulean distortion.
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Topological analysis of the electron localization function applied to delocalized bonds
TL;DR: In this article, a local viewpoint of delocalized bonds is provided by investigating representative conjugated organic molecules (namely, allyl cation, trans-bu... ).