摘要
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 p 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.
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 p 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.
基金
The project was supported by the National Natural Science Foundation of China
