A description of nitrogen-nitrogen bond in terms of charge distributions

来源 :Chinese Journal of Chemistry | 被引量 : 0次 | 上传用户:jy156687
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A theoretical analysis of properties of the shared interactions between two neighbouringnitrogen atoms in a variety of compounds is presented, based on properties of charge distributionsderived from 6-31 ++G** wave functions. Bond is characterized in terms of its bond order, bond ellipticity and the quantity of Laplacianof p at the bond critical point. The difference between the bond path angle and the correspondinggeometrical angle provides a measure of the degree of relaxation for the charge density away from thegeometrical constraints imposed by the nuclear framework. Comparisons have been made betweenthe nitrogen-containing compounds and isoelectronic hydrocarbons. Values of the NN bond energies, based on the properties of NN bond interatomic surface, aredetermined in three schemes. A theoretical analysis of properties of the shared interactions between two neighbor racenitrogen 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 Laplacianof p at the bond critical point. The difference between the bond path angle and the correspondinggeometrical angle provides a measure of the degree of relaxation for the charge density away from thegeometrical constraints imposed by the nuclear framework. betweenthe nitrogen-containing compounds and isoelectronic hydrocarbons. Values ​​of the NN bond energies, based on the properties of NN bond interatomic surfaces, aredetermined in three schemes.
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