Molecular and crystal structure of two phases of 1-fluorosilatrane. Specific features of the electron density distribution

作者：Korlyukov A A^*; Antipin M Yu; Buzin M I; Zel'bst E A; Bolgova Yu I; Trofimova O M; Voronkov M G

来源：Journal of Structural Chemistry, 2009, 50(5): 873-879.

DOI：10.1007/s10947-009-0130-z

• 1-fluorosilatrane
• molecular structure
• X-ray diffraction
• quantum chemical calculation

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 beta-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 O(3)SiF fragment.

• 出版日期2009-10