Hydrogenation effect of furan ring of methylene tanshinone quinone on itsone-electron reduction potential

Electron transfer processes form the main feature of chemical, biochemical and particularlyelectrochemical reactions. Theoretical calculation is a practical model for prediction of reductionpotential of irreversible reactions or those for which the experimental measuring of that index isnot easy (1). The one-electron reduction potentials of methylene tanshinone quinone (A) andmethylene dihydrotanshin quinone (B) have been calculated in DMSO in the present work. Allstructures have been optimized at the B3LYP/6-311G++(d,p) level by the Gaussian 09 programpackage (2). The one-electron reduction potentials of quinones are calculated as follow: {....}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, -0.778 V and -0.836 V, respectively. In fact, hydrogenation of d ring lead to the increasein the reduction potential of quinone A.

کلیدواژه ها:

Quantum mechanics ، Methylene tanshinone quinone ، Reduction potentialQuantum mechanics ، Methylene tanshinone quinone ، Reduction potential