Reaction of CS2 with OH: a quantum chemical study

Autor:	M.-B. Huang, K. A. Sahetchian, C. Chachaty, F. Zabel, S. Lunell
Rok vydání:	1990
Předmět:	Exothermic reaction Carbon disulfide chemistry.chemical_compound chemistry Proton Ab initio quantum chemistry methods Computational chemistry Molecular Medicine chemistry.chemical_element Reaction intermediate Potential energy Decomposition Carbon
Zdroj:	Journal of the Chemical Society, Chemical Communications. :949
ISSN:	0022-4936
DOI:	10.1039/c39900000949
Popis:	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.
Databáze:	OpenAIRE
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