Journal of Physical Chemistry A, Vol.106, No.15, 3738-3743, 2002
Infrared spectra and density functional theory calculations of group V transition metal sulfides
Laser-ablated vanadium. niobium, and tantalum atoms react with discharged sulfur vapor during co-condensation in excess argon. The primary reaction products are metal disulfides, while evidence for metal monosulfides is found. The nu(1) and nu(3) modes for VS2, NbS2, and TaS2 in argon matrices are observed at 527.8 and 583.5 cm(-1), 525.1 and 531.0 cm(-1), 523.4 and 516.5 cm(-1), respectively. On the bases of the isotopic nu(3) vibrations, the bond angles Of VS2, NbS2, and TaS2 are estimated to be 113 +/- 3degrees, 107 +/- 3degrees, and 107 +/-3degrees. DFT calculations have been performed on the metal sulfides and disulfides, and excellent agreement between the observed and calculated frequencies supports the product identifications.