THEORETICAL STUDIES OF THE STRUCTURE OF NITRIMINES. I. STRUCTURE OF 2-NITROGUANIDINE AND ITS ALKYL DERIVATIVES
A. M. Astakhov, K. P. Dyugaev, A. A. Kuzubov, V. A. Nasluzov, A. D. Vasiliev, Г‰. S. Buka
Keywords: energetic compounds, nitrimines, nitroguanidine, molecular structure, bond lengths, bond angles, quantum-chemical calculations
Pages: 216-226
Abstract
The molecular structure of 2-nitroguanidine and its 1-methyl, 1-ethyl, and 1,1,3,3-tetramethyl derivatives was studied by quantum-chemical methods. The results were compared with X-ray data. Using a basis larger than 6-31G and polarization functions and including electron correlation in calculations did not improve agreement with experiment. The major reason for this is the considerable effect of the crystal field on the geometrical parameters of the molecules.
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