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Ab initio study of the reaction of chlorine atoms with H2S, CH3SH, CH3SCH3 and CS2
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UNSPECIFIED (1997) Ab initio study of the reaction of chlorine atoms with H2S, CH3SH, CH3SCH3 and CS2. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 93 (16). pp. 2831-2837. ISSN 0956-5000
Full text not available from this repository.Abstract
The geometries of adducts of Cl with H2S, CH3SH, CH3SCH3 and CS2 have been optimised in ab initio MP2(Full)/6-311G** calculations and vibrational frequencies have been calculated. The strength of bonding increases along the series H2S, CH3SH, CH3SCH3 with the replacement of a hydrogen by CH3 increasing the binding energy by ca. 25 kJ mol(-1). Transition states for the hydrogen abstraction reactions for Cl with H2S and CH3SH have been located at the same level of theory. In the case of H2S, hydrogen abstraction could make a significant contribution to the reaction. The hydrogen-abstraction reaction is expected to be important in the case of Cl + CH3SH.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS |
| Publisher: | ROYAL SOC CHEMISTRY |
| ISSN: | 0956-5000 |
| Date: | 21 August 1997 |
| Volume: | 93 |
| Number: | 16 |
| Number of Pages: | 7 |
| Page Range: | pp. 2831-2837 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/16487 |
Data sourced from Thomson Reuters' Web of Knowledge
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