Calculated pKa's of the DNA Base Radical Ions
Calculated pKa's of the DNA Base Radical Ions
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DOI：
10.1021/jp310049b
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发表时间：
2013-01-17
影响因子：
2.9
通讯作者：
Close, David M.
中科院分区：
文献类型：
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作者：
Close, David M.
对于DNA碱基，中性分子的pK（a）已经被测量，Steenken的一篇评论文章提供了DNA自由基离子的实验pK（a）的方便总结。本文试图计算DNA自由基离子的pK（a），并与实验值进行比较。鸟嘌呤、胞嘧啶和胸腺嘧啶阳离子的pK（a）计算值与实验值之间的一致性非常好，但腺嘌呤阳离子的pK（a）计算值与实验值不接近。很容易认为腺嘌呤阳离子的pK（a）实际上并不是
For the DNA bases the pK(a)'s of the neutral molecules have been measured, and a review article by Steenken provides a convenient summary of the experimental pK(a)'s of the DNA radical ions. The purpose of the present work is to attempt to calculate the pK(a)'s of the DNA radical ions and to compare these results with the experimental values. The agreement between the calculated and experimental pK(a)'s for the guanine, cytosine, and thymine cations is very good but the pK(a) calculation on the adenine cation is not close to the experimental value. It is tempting to suggest that the pK(a) of the adenine cation is not actually