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A description of nitrogen‐nitrogen bond in terms of charge distributions
Author(s) -
Cao WeiLiang,
Marshall T. C.,
Bader R. F.W.
Publication year - 1990
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19900080603
Subject(s) - chemistry , bond order , nitrogen , bond length , bond energy , charge (physics) , molecular geometry , bond strength , chemical bond , bond , single bond , computational chemistry , triple bond , sextuple bond , chemical physics , molecular physics , atomic physics , group (periodic table) , double bond , molecule , quantum mechanics , organic chemistry , physics , adhesive , finance , layer (electronics) , economics
A theoretical analysis of properties of the shared interactions between two neighbouring nitrogen atoms in a variety of compounds is presented, based on properties of charge distributions derived from 6‐31 ++ G ** wave functions. Bond is characterized in terms of its bond order, bond ellipticity and the quantity of Laplacian of ρ at the bond critical point. The difference between the bond path angle and the corresponding geometrical angle provides a measure of the degree of relaxation for the charge density away from the geometrical constraints imposed by the nuclear framework. Comparisons have been made between the nitrogen‐containing compounds and isoelectronic hydrocarbons. Values of the NN bond energies, based on the properties of NN bond interatomic surface, are determined in three schemes.