Reaction of CS2 with OH: a quantum chemical study
- 1 January 1990
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 14,p. 949-951
- https://doi.org/10.1039/c39900000949
Abstract
Ab initio calculations on the reaction between carbon disulphide, CS2, and an OH radical predict that an intermediary complex is formed with OH attached to the carbon atom, the reaction being exothermic without an energy barrier, while unimolecular decomposition of this complex into OCS and SH by proton rearrangement is found to be hindered by a very high potential energy barrier.Keywords
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