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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >One-electron oxidation of 2 '-deoxyadenosine-5 '-phosphate: Comparisons of theoretical calculations with experimental values
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One-electron oxidation of 2 '-deoxyadenosine-5 '-phosphate: Comparisons of theoretical calculations with experimental values

机译：2'-脱氧腺苷-5'-磷酸的单电子氧化：理论计算与实验值的比较

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A recent paper by Hou et a]. (Hou, R.; Gu, J.; Xie, Y.; Yi, X.; Schaefer, H. F. J. Phys. Chem. B 2005, 109, 22053) on 2'-deoxyadenosine-5'-phosphate (5'-dAMP) reports calculations on one-electron oxidation of the 5'-dAMP anion. The paper presents a very interesting observation that, for the radical produced by electron removal, the unpaired spin density resides on both the phosphate and the adenine base moieties. There are also indications that this radical has a weakened C5'-O5' bond, and it is said that this may be the origin of a single-strand break in DNA. New calculations have been performed to show that the spin density on the phosphate is dependent on the charge on the phosphate. The use of the B3LYP method with the 6-31G(d) basis set yields results very similar to those obtained with the much larger B3LYP/DZP++ basis set in computing the structures of one electron oxidized 5'-dAMP. New calculations on the isotropic hyperfine Couplings in 5'-dAMP are presented to show under just what conditions one might expect to see small amounts of unpaired spin density on the phosphates. Results show that this may occur in gas-phase studies of nucleotides but, most likely, not in DNA.
机译：侯等人的最新论文。 （Hou，R .; Gu，J .; Xie，Y .; Yi，X .; Schaefer，HFJ Phys.Chem.B 2005，109，22053）在2'-脱氧腺苷5'-磷酸（5'-dAMP ）报告了5'-dAMP阴离子的单电子氧化计算。本文提出了一个非常有趣的发现，即对于通过电子去除产生的自由基，未配对的自旋密度同时存在于磷酸盐和腺嘌呤碱基部分上。也有迹象表明该基团的C5'-O5'键被削弱，据说这可能是DNA中单链断裂的起源。已经进行了新的计算，以显示磷酸盐上的自旋密度取决于磷酸盐上的电荷。在计算一个电子氧化的5'-dAMP的结构时，使用具有3-31G（d）基础集的B3LYP方法所产生的结果与使用更大的B3LYP / DZP ++基础集所获得的结果非常相似。提出了有关5'-dAMP中各向同性超细偶合的新计算，以显示人们可能期望在哪些条件下看到磷酸盐上少量不成对的自旋密度。结果表明，这可能发生在核苷酸的气相研究中，但很可能不在DNA中发生。

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