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Ab initio mechanistic studies of radical reactions. Addition of methyl radical to acetylene and ethylene

✍ Scribed by Roger Arnaud; Vincenzo Barone; Santiago Olivella; Albert Sole

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
576 KB
Volume
118
Category
Article
ISSN
0009-2614

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✦ Synopsis

Addition of metbyl radicals to ethylene and acetylene has been studwd by nb mitio molecular-orbital calculauons In agreemen! with expcrimenlal dam, we find that, although addition IO ethylene is charactenred by a lower activation energy. addition LO acetylene is faster due to the opposile and larger trend of prc-exponcni~al factors. The rcacnon barriers have been analyzed by Ihe energy decomposltlon xhemc proposed by Morokuma.

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