The Lewis electron-pair bonding model: modern energy decomposition analysis

Lili Zhao, Markus Hermann, W. H.Eugen Schwarz, Gernot Frenking

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230 引用 (Scopus)

摘要

Breaking down the calculated interaction energy between two or more fragments into well-defined terms enables a physically meaningful understanding of chemical bonding. Energy decomposition analysis (EDA) is a powerful method that connects the results of accurate quantum chemical calculations with the Lewis electron-pair bonding model. The combination of EDA with natural orbitals for chemical valence (NOCV) links the heuristic Lewis picture with quantitative molecular orbital theory complemented by Pauli repulsion and Coulombic interactions. The EDA-NOCV method affords results that provide a physically sound picture of chemical bonding between any atoms. We present and discuss results for the prototypical main-group diatomics H 2 , N 2 , CO and BF, before comparing bonding in N 2 and C 2 H 2 with that in heavier homologues. The discussion on multiply bonded species is continued with a description of B 2 and its N-heterocyclic carbene adducts.

源语言英语
页(从-至)48-63
页数16
期刊Nature Reviews Chemistry
3
1
DOI
出版状态已出版 - 1 1月 2019

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