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The semiempirical AMI method, ah initio (HF/3-21G, 6-31G, 6-31G(d), 6-31+G(d)) and DFT (B3LYP/6-31G(d), 6-31+G(d)) methods were used to optimize the geometry of DDQ and its anion radical DDQ-. Nelsen’s model was used to calculate the internal reorganization energy λi of self-exchange electron transfer (ET) reactions. The calculated λi results of DDQ/DDQ-. by AM1 and B3LYP/ 6-31G(d), 6-31+G(d) methods are close to each other and consistent with the reported values; while those from Har-tree-Fock methods are too large because of not consideringthe effect of electron correlation. The structure and ET behavior of MQ0 /MQ0- couple were studied by AM1 and DFT (B3LYP/6-31G(d), 6-31+ G(d, p)) methods, and those of MQ0 /MQn-(n=1-7) were studied by AM1 method for the first time. The results indicate that the values of the heat of formation of MQn increases with the increasing of the length of the isoamylene substituent chains. It also shows that the length of substituent has little effect on the bond lengths, bo
The semiempirical AMI method, ah initio (HF / 3-21G, 6-31G, 6-31G (d), 6-31 + G (d)) and DFT (B3LYP / 6-31G (d) Nelsen’s model was used to calculate the internal reorganization energy λi of self-exchange electron transfer (ET) reactions. The calculated λi results of DDQ / G (d)) were used to optimize the geometry of DDQ and its anion radical DDQ- DDQ-. By AM1 and B3LYP / 6-31G (d), 6-31 + G (d) methods are close to each other and consistent with the reported values; while those from Har-tree-Fock methods are too large because of not considering the effect of electron correlation. The structure and ET behavior of MQ0 / MQ0-couple were studied by AM1 and DFT (B3LYP / 6-31G (d), 6-31 + G (d, p)) methods, and those of The results of that value of the heat of formation of MQn increases with the increasing of the length of the isoamylene substituent chains. It also shows that the length of substituent has little effect on t he bond lengths, bo