On the stability of trivalent chalcogen radicals—a pseudopotential study of homolytic substitution by a methyl radical at methanethiol, methaneselenol and methanetellurol
- 1 January 1994
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 11,p. 2269-2270
- https://doi.org/10.1039/p29940002269
Abstract
Ab initio molecular orbital theory using pseudopotential basis sets and electron correlation predict that homolytic substitution by a methyl radical at sulfur and selenium proceeds via symmetrical transition states with barriers of 87.9 and 63.1 kJ mol –1respectively; the similar reaction at tellurium is predicted to proceed via a symmetrical intermediate which lies 23.5 kJ mol –1 above reactants.Keywords
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