Experimental and theoretical vibrational study of silyl trifluoromethanesulfonate, CF3SO2OSiH3

被引：19
作者：
Fernández, LE
Ben Altabef, A
Navarro, A
Gómez, MF
Varetti, EL
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina
[2] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, LANAIS EFO, RA-1900 La Plata, Argentina
[3] Univ Nacl Tucuman, Fac Bioquim Quim & Farm, Inst Fis & Quim, RA-4000 San Miguel De Tucuman, Tucuman, Argentina
[4] Univ Jaen, Dept Quim Fis & Analit, Jaen 23071, Spain
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2000年 / 56卷 / 06期
关键词：
ab initio calculations; DFT; infrared and Raman spectra; silyl trifluoromethanesulfonate;
D O I：
10.1016/S1386-1425(99)00207-3
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Infrared and Raman spectra were obtained for liquid silyl trifluoromethanesulfonate, a silylating agent of limited stability. The molecular geometry was optimized by means of density functional theory and Moller-Plesset second order perturbation theory methods, using different basis sets. The optimized structure presents a gauche conformation, similar to that adopted by methyl trifluoromethanesulfonate, which was determined experimentally a short time ago. The wavenumbers for the normal modes of vibration and the corresponding force constants were also calculated, facilitating the interpretation of the vibrational data. The harmonic force constants given by theory were scaled to reproduce adequately the experimental wavenumbers. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：1101 / 1110
页数：10
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