4,4′-Bis(nitramino)azofurazan and its salts. Study of molecular and crystal structure based on X-ray and quantum chemical data |
| |
Authors: | K Yu Suponitsky K A Lyssenko M Yu Antipin N S Aleksandrova A B Sheremetev T S Novikova |
| |
Institution: | 1.X-Ray Structural Center, A. N. Nesmeyanov Institute of Organoelement Compounds,Russian Academy of Sciences,Moscow,Russian Federation;2.N. D. Zelinsky Institute of Organic Chemistry,Russian Academy of Sciences,Moscow,Russian Federation |
| |
Abstract: | 4,4′-Bis(nitramino)azofurazan 2 was obtained by nitration of 4,4-diaminoazofurazan 1. Molecular and crystal structure of nitramine 2 and its ammonium salt 3 were studied by X-ray method and quantum chemical calculations at M052X/aug-cc-pvdz level of theory. Both compounds adopt
ap-ap-ap conformation. It was shown that the structure of furazan cycle significantly depends on the nature of the substituents at
carbon atoms. Crystal structures of 2 and 3 are characterized by sufficiently high density (1.996 and 1.832 g cm−3 at 110K and 1.919 and 1.766 g cm−3 at 295 K, respectively), which is provided, in particular, by strong intermolecular hydrogen bonding and π-π stacking interactions.
Among substituted azofurazans and primary nitramines examined by X-ray diffraction analysis, 4,4′-bis(nitramino)azofurazan
2 is characterized by the highest density. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|