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Quantum chemical modelling of the C–H cleavage mechanism in oxidation of ethylbenzene and its derivates by ethylbenzene dehydrogenase

✍ Scribed by Maciej Szaleniec; Malgorzata Witko; Johann Heider


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
530 KB
Volume
286
Category
Article
ISSN
1381-1169

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## Abstract A series of model sulfides was oxidized in the NMR sample tube to sulfoxides and sulfones by the stepwise addition of __meta__‐chloroperbenzoic acid in deuterochloroform. Various methods of quantum chemical calculations have been tested to reproduce the observed ^1^H and ^13^C chemical