Molecular and crystal structure of two phases of 1-fluorosilatrane. Specific features of the electron density distribution
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- 作者：A. A. Korlyukov ; M. Yu. Antipin ; M. I. Buzin ; ¨¦. A. Zel¡¯bst ; Yu. I. Bolgova ; O. M. Trofimova and M. G. Voronkov
- 关键词：1 ; fluorosilatrane ; molecular structure ; X ; ray diffraction ; quantum chemical calculation
- 刊名：Journal of Structural Chemistry
- 出版年：2009
- 出版时间：October, 2009
- 年：2009
- 卷：50
- 期：5
- 页码：873-879
- 全文大小：284.1 KB
文摘
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.