화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.31, 8934-8941, 2009
Infrared Spectra and Density Functional Calculations for SMO2 Molecules (M = Cr, Mo, W)
Infrared absorptions of the matrix isolated SMO2 (M = Cr, Mo, W) molecules were observed following laser-ablated metal atom reactions with SO2 during condensation in solid argon and neon. The symmetric and antisymmetric M-O stretching mode assignments were confirmed by appropriate (SO2)-O-18 and (SO2)-O-16,18 isotopic shifts. The much weaker Cr-S stretching mode was identified through its S-34 shift. Density functional (B3LYP and BPW91) calculations were performed to obtain molecular structures and to reproduce the infrared spectra. Computed pyramidal structures for the SMO2 molecules are very similar to those for the analogous trioxides and this functional group in [MO2S(bdt)](2-) complexes. Additional weaker absorptions are assigned to the (SO2)(SMO2) adducts, which are stabilized by a four-membered ring.