Spectra and structure of silicon containing compounds: Part XXXIV. Raman and infrared spectra, vibrational assignment, barriers to internal rotation, and ab initio calculations of 1-chloroethylsilane

摘要: Abstract The infrared spectra of gaseous and solid the Raman spectrum (3200–400 cm −1 ) liquid 1-chloroethylsilane (CH 3 CHClSiH have been recorded. SiH torsional mode has observed as sum difference bands with siliconhydrogen stretching vibrations at 2194 2159 cm where four determined values only vary by 3 cm . Utilizing a fundamental frequency 152 cm for silyl rotor three-fold periodic barrier 934 cm (2.67 kcal/mol) obtained. Estimates are also made methyl which is 1348 cm (3.96 kcal/mol) from in solid. predicted barriers 901 1483 cm rotors, respectively, obtained MP2/6-31G(d) calculations agree well experimental values. A complete vibrational assignment proposed based on band contours, intensities, activities, group frequencies consistent utilizing force constants ab initio calculations. Complete equilibrium geometries employing 6-31G(d) 6-311+G(d,p) basis sets full electron correlation level Moller–Plesset perturbation method to second order (MP2). results discussed compared corresponding some similar molecules.