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

Authors :
Markku Räsänen
Jan Lundell
Eija Nordquist
Source :
Journal of Molecular Structure. 416:235-242
Publication Year :
1997
Publisher :
Elsevier BV, 1997.

Abstract

The structure, energetics, and vibrational properties of complexes formed between H 2 S 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 H 2 SCO and H 2 S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.

Details

ISSN :
00222860
Volume :
416
Database :
OpenAIRE
Journal :
Journal of Molecular Structure
Accession number :
edsair.doi...........dfb29fffae2e1b1734118ee058d97fd3
Full Text :
https://doi.org/10.1016/s0022-2860(97)00044-6