TY - JOUR
T1 - The Lewis electron-pair bonding model
T2 - modern energy decomposition analysis
AU - Zhao, Lili
AU - Hermann, Markus
AU - Schwarz, W. H.Eugen
AU - Frenking, Gernot
N1 - Publisher Copyright:
© 2018, Springer Nature Limited.
PY - 2019/1/1
Y1 - 2019/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85061724097&partnerID=8YFLogxK
U2 - 10.1038/s41570-018-0060-4
DO - 10.1038/s41570-018-0060-4
M3 - 文献综述
AN - SCOPUS:85061724097
SN - 2397-3358
VL - 3
SP - 48
EP - 63
JO - Nature Reviews Chemistry
JF - Nature Reviews Chemistry
IS - 1
ER -