嘌呤碱基与羟基自由基反应的量子化学从头算研究

AB INITIO CALCULATIONS STUDY ON THE REACTIONS OF ADEMINE WITH HYDROXYL RADICAL

在３－２１Ｇ基组水平上对腺嘌呤与羟基自由基反应的可能产物自由基进行了ＵＨＦ从头算研究．根据总能量、自旋密度和键长的计算结果，从理论上确认了Ｃ－４位和Ｃ－８位加成机制，得到了与实验一致的结论．

Ab initio UHF calculations at 3-21 G basis set level are carried out for the possible product radicals of reactions of ·OH with ademine. According to the calculated results of total energy, atomic spin density and bond length, the radicals formed by ·OH addition at C-4 or C-8 are theoretically certified, and the conclusions are in consistence with experimental results.