Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones

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

doi:10.1039/C39880001434

Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones

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

Research output: Contribution to journal › Article › peer-review

51 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 language	English
Pages (from-to)	1434-1436
Number of pages	3
Journal	Journal of the Chemical Society, Chemical Communications
Issue number	21
DOIs	https://doi.org/10.1039/C39880001434
Publication status	Published - 1988
Externally published	Yes

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title = "Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones",

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.",

author = "C.A. Reynolds and P.M. King and W.G. Richards",

year = "1988",

doi = "10.1039/C39880001434",

language = "English",

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AU - King, P.M.

AU - Richards, W.G.

PY - 1988

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AB - 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.

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U2 - 10.1039/C39880001434

DO - 10.1039/C39880001434

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JF - Chemical Communications

SN - 1359-7345

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Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones

Abstract

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