ON THE STABILITY OF TRIVALENT CHALCOGEN RADICALS - A PSEUDOPOTENTIAL STUDY OF HOMOLYTIC SUBSTITUTION BY A METHYL RADICAL AT METHANETHIOL, METHANESELENOL AND METHANETELLUROL

Authors
SMART BA SCHIESSER CH
Citation
Ba. Smart et Ch. Schiesser, ON THE STABILITY OF TRIVALENT CHALCOGEN RADICALS - A PSEUDOPOTENTIAL STUDY OF HOMOLYTIC SUBSTITUTION BY A METHYL RADICAL AT METHANETHIOL, METHANESELENOL AND METHANETELLUROL, Perkin transactions. 2, (11), 1994, pp. 2269-2270
Citations number
24
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Perkin transactions. 2 → ACNP
ISSN journal
03009580
Issue
11
Year of publication
1994
Pages
2269 - 2270
Database
ISI
SICI code
0300-9580(1994):11<2269:OTSOTC>2.0.ZU;2-4
Abstract
Ab initio molecular orbital theory using pseudopotential basis sets an d electron correlation predict that homolytic substitution by a methyl radical at su[fur and selenium proceeds via symmetrical transition st ates with barriers of 87.9 and 63.1 kJ mol(-1) respectively; the simil ar reaction at tellurium is predicted to proceed via a symmetrical int ermediate which lies 23.5 kJ mol(-1) above reactants.