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 |
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Pages (from-to) | 1434-1436 |
Number of pages | 3 |
Journal | Journal of the Chemical Society, Chemical Communications |
Issue number | 21 |
DOIs | |
Publication status | Published - 1988 |
Externally published | Yes |