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Matrix isolation and ab initio studies of the H2SCO complex
- 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 SCO and H 2 SOC 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.
- Subjects :
- 010304 chemical physics
Hydrogen bond
Chemistry
Organic Chemistry
Ab initio
Matrix isolation
chemistry.chemical_element
Molecular orbital theory
010402 general chemistry
01 natural sciences
0104 chemical sciences
Analytical Chemistry
Inorganic Chemistry
Crystallography
Computational chemistry
0103 physical sciences
Fourier transform infrared spectroscopy
Carbon
Spectroscopy
Subjects
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