Matrix isolation and ab initio studies of the H2SCO complex

Abstract

The structure, energetics, and vibrational properties of complexes formed between H2S and CO have been investigated by matrix isolation FTIR spectroscopy and ab initio molecular orbital theory. Two stable computational minima were found representing nearly linear hydrogen bonds between the subunits. The H2SCO and H2SOC species were calculated to be bound by 5.22 and 1.54 kJ mol−1, respectively. The computational results were reproduced by experimental assignments for the carbon attached complex. The stretching vibrations of the complex subunits were found to be similarly perturbed upon complexation both experimentally and computationally.