Investigation of the isomerization effect on diospyrin one-electron reductionpotential

Quinone reduction is very important in electrochemistry, biological energy saving and organicreactions. Our knowledge about quinone reduction potentials is so important in understanding thenature of their chemical reactions for designing new electronical materials and evaluating theirbiological activities. The calculation of reduction potential of quinones by the means oftheoretical methods is an appropriate approach for solving experimental measurement problems(1, 2). The one-electron reduction potentials of diospyrin (A) and martinon (B) have beencalculated in DMSO at the B3LYP/6-311G++(d,p) level in the present work. The one-electronreduction potentials of quinones ware calculated on the base of following equation:(...) Where, ENHE (p-BQ/P-BQ.-) is the reduction potential of para-benzoquinone (P-BQ) in DMSOand F is the Faraday constant (3). The estimated values of reduction potential for A and B areequal to, -0.222 V and -0.397 V, respectively. Isomerization leads to the increase in the reductionpotential of related quinone (A).

Keywords:

Electrochemistry , Quinones , Para-benzoquinone , Reduction potential