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氧化还原电动势是了解核酸中电荷/电子转移过程以及设计具有新型氧化还原活性的碱基类化合物的重要参数.本文对82个芳香化合物的氧化还原电动势进行理论预测,通过计算值和实验值的比较发现:气相采用B3LYP/6-311++G(2df,2p)//B3LYP/6-31+G(d)方法,液相采用HF-COSMORS/UAHF方法,对运用HF-CPCM/UAHF方法在水相重新优化的构型计算溶剂化能,能有效预测芳香化合物水相氧化还原电动势,该理论方法计算的绝对均方根误差(RMSD)为0.124V.运用该理论方法成功预测了属于芳香化合物的核酸碱基及其代谢物的水相氧化还原电动势.根据预测结果,讨论了核酸中电荷/电子转移过程以及结构改变对设计具有新型氧化还原活性的核酸碱基类化合物的影响.本文为设计具有氧化还原活性的新型核酸碱基类化合物提供了一种理论方法.
The redox electromotive force is an important parameter for understanding the charge / electron transfer process in nucleic acids and designing basic compounds with novel redox activity.In this paper, the theoretical predictions of the redox potential of 82 aromatic compounds are theoretically predicted. Comparing the calculated value with the experimental value It was found that the gas phase was determined by the HF-COSMORS / UAHF method using the B3LYP / 6-311 ++ G (2df, 2p) // B3LYP / 6-31 + G The water phase re-optimized configuration solvating energy calculation can effectively predict the redox potential of aromatic compounds aqueous solution. The theoretical root mean square error (RMSD) calculated by the theoretical method is 0.124 V. Using this theoretical method, The redox potential of nucleic acid bases and their metabolites.According to the prediction results, the influence of charge / electron transfer process and structural changes on the design of nucleic acid base-based compounds with novel redox activity was discussed.In this paper, A novel nucleic acid base class compound with redox activity provides a theoretical approach.