Accurate redox potentials from theoretical calculations: methyl-substituted benzoquinones
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 21,p. 1434-1436
- https://doi.org/10.1039/c39880001434
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.Keywords
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