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- Title
Molecular and crystal structure of two phases of 1-fluorosilatrane. Specific features of the electron density distribution.
- Authors
Korlyukov, A. A.; Antipin, M. Yu.; Buzin, M. I.; Zel'bst, É. A.; Bolgova, Yu. I.; Trofimova, O. M.; Voronkov, M. G.
- Abstract
Using X-ray diffraction the presence of two phases of 1-fluorosilatrane (FSa) is stated and the specific features of their spatial structure are studied. Phase transition occurs at 156–158 K and is characterized by low energy. In the low-temperature phase, four crystallographically independent molecules are ordered, while in the high-temperature phase one of two independent molecules has disordered carbon β-atoms. A quantum chemical analysis of crystal packing in the low-temperature FSa phase is performed. The estimated value of the coordination N→Si bond strength in the crystal is 29.2 kcal/mol. The charge distribution indicates the localization of valence electron density around the O3SiF fragment.
- Subjects
ANALYTICAL chemistry; ELECTRON distribution; CONSTITUTION of matter; OPTICAL diffraction; PHASE transitions
- Publication
Journal of Structural Chemistry, 2009, Vol 50, Issue 5, p873
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-009-0130-z