Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones

C.A. Reynolds, P.M. King, W.G. Richards

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

The redox potentials of 2-methylbenzoquinone and 2,5-dimethylbenzoquinone have been calculated theoretically to within about 25 mV of the experimental value using a combination of ab initio calculations and molecular dynamics simulations.
Original languageEnglish
Pages (from-to)1434-1436
Number of pages3
JournalJournal of the Chemical Society, Chemical Communications
Issue number21
DOIs
Publication statusPublished - 1988
Externally publishedYes

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