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)(2)SBH3, were recorded and depolarization data were obta ined 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 wavenumhers 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, th e fundamental wavenumbers and the intensities of the infrared bands. T he calculated values are compared with the corresponding experimental quantities. The results are discussed and compared with similar quanti ties for some related molecules.