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- Title
Theoretical studies of the structure of nitrimines. I. Structure of 2-nitroguanidine and its alkyl derivatives.
- Authors
Astakhov, A. M.; Dyugaev, K. P.; Kuzubov, A. A.; Nasluzov, V. A.; Vasiliev, A. D.; Buka, É. S.
- 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.
- Subjects
MOLECULAR structure; NITROGUANIDINE; QUANTUM chemistry; CHEMICAL bonds; ELECTRON configuration; X-ray spectroscopy; FREQUENCIES of oscillating systems
- Publication
Journal of Structural Chemistry, 2009, Vol 50, Issue 2, p201
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-009-0030-2