NONEMPIRICAL QUANTUM-CHEMICAL CALCULATION FOR NITRAMIDE, ITS CHLOROSUBSTITUTED AND METHYL-SUBSTITUTED DERIVATIVES .1. STRUCTURE OF EQUILIBRIUM FORMSстатья
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Аннотация:We have carried out quantum chemical calculations for a series of N-nitramines (H2NNO2, MeNHNO2, CINHNO2, MeNClNO2, Me2NNO2) using the GAUSSIAN-90 program by the restricted Hartree-Fock method, taking into account electron correlation according to Moller-Plesset second-order perturbation theory in a standard 6-31G* basis. In this paper, we present the geometric parameters of the equilibrium forms of the molecules obtained as a result of full optimization. The calculation allowed us to establish that with an increase in electronegativity of the substituents on the amine nitrogen atom, we observe coordinated lengthening of the NN bond, shortening of the N=O bond, and increase in the pyramidal character of the configuration of the bonds of the amine nitrogen atoms. We observed a close to linear relationship between the length of the NN bond and the magnitude of the angle of deviation of this bond from the plane of the ONO atoms. The greatest difference in NN bond lengths (0.06 angstrom) occurs between the Me2NNO2 and ClNHNO2 molecules.