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Journal of Structural Chemistry

2009 year, number 5

MOLECULAR AND CRYSTAL STRUCTURE OF TWO PHASES OF 1-FLUOROSILATRANE. SPECIFIC FEATURES OF THE ELECTRON DENSITY DISTRIBUTION

A. A. Korlyukov, M. Y. Antipin, M. I. Buzin, Г‰. A. Zel'bst, Y. I. Bolgova, O. M. Trofimova, M. G. Voronkov
Keywords: 1-fluorosilatrane, molecular structure, X-ray diffraction, quantum chemical calculation
Pages: 911-916

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.