Raman and infrared spectra, ab initio calculations and normal coordinate analysis of boranedimethyl sulfide†

The Raman spectra (3200-40 cm−1) of liquid and solid boranedimethyl sulfide, (CH3)2SBH3, were recorded and depolarization data were obtained from the liquid. Additionally, the infrared spectrum (3200-400 cm−1) of the liquid was obtained. A complete vibrational assignment is proposed based on depolarization data, group wavenumbers and relative intensities and it is supported by normal coordinate calculations. Ab initio calculations were carried out employing the RHF/3-21G*, RHF/6-31G* and MP2/6-31G* basis sets to obtain the structural parameters, the fundamental wavenumbers and the intensities of the infrared bands. The calculated values are compared with the corresponding experimental quantities. The results are discussed and compared with similar quantities for some related molecules.