Issue 8, 1992

Valence bond alternatives to double bonds and triple bonds

Abstract

The results of ab initio valence bond calculations for dinitrogen show that resonance between the valence bond structures [graphic omitted] and [graphic omitted] with electron-pair σ bonds and one-electron π bonds, generates a lower energy than does the triple-bond structure [graphic omitted]N ≡ N[graphic omitted] with Coulson–Fischer-type wavefunctions for the two π bonds. When the wavefunctions for these two sets of structures are expressed as linear combinations of wavefunctions for nine canonical Lewis structures, it is found that the triple-bond structure overestimates the importance of the highly polar canonical structures [graphic omitted] and [graphic omitted], and this is the origin of the higher energy for the triple-bond structure.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans., 1992,88, 1119-1121

Valence bond alternatives to double bonds and triple bonds

R. D. Harcourt, J. Chem. Soc., Faraday Trans., 1992, 88, 1119 DOI: 10.1039/FT9928801119

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