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

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 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

Access to Document

10.1039/C39880001434

http://www.scopus.com/inward/record.url?eid=2-s2.0-37049074078&partnerID=MN8TOARS

Fingerprint Dive into the research topics of 'Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones'. Together they form a unique fingerprint.

Cite this

@article{bc6c85fbdebc47e69ab9d4bbafdf08a7,

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",

pages = "1434--1436",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "21",

}

TY - JOUR

T1 - Accurate redox potentials from theoretical calculations

T2 - Methyl-substituted benzoquinones

AU - Reynolds, C.A.

AU - King, P.M.

AU - Richards, W.G.

PY - 1988

Y1 - 1988

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-37049074078&partnerID=MN8TOARS

U2 - 10.1039/C39880001434

DO - 10.1039/C39880001434

M3 - Article

SP - 1434

EP - 1436

JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

IS - 21

ER -