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.
|Number of pages||3|
|Journal||Journal of the Chemical Society, Chemical Communications|
|Publication status||Published - 1988|
Reynolds, C. A., King, P. M., & Richards, W. G. (1988). Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones. Journal of the Chemical Society, Chemical Communications, (21), 1434-1436. https://doi.org/10.1039/C39880001434