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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comments on 'Theoretical Estimations of the 298 K Gas-Phase Acidities of the Pyrimidine-Based Nucleobases Uracil,Thymine,and Cytosine'
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Comments on 'Theoretical Estimations of the 298 K Gas-Phase Acidities of the Pyrimidine-Based Nucleobases Uracil,Thymine,and Cytosine'

机译：评论“基于嘧啶核苷酶尿嘧啶，胸腺嘧啶和胞嘧啶的298 K气相酸性的理论估计”

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摘要

In our recent works,~(1-4) we have demonstrated tha tthe interaction energy between two complementary nucleobases,which are held together by NH…O=C and NH…N hydrogen bonds,depends not only on the intrinsic basicity of the acceptor atoms but also on the acidity of the NH donor groups.For this purpose,the acidities of the NH bonds of uracil,thymine,cytosine,adenine,and guanine have been calculated at the B3LYP/6-31++G(d,p) level.To the best of our knowledge,we were the first to report reliable theoretical calculations dealing with the deprotonation enthalpies of the NH bonds of nucleo-bases.The accuracy of our reported results is justified further by the fact that our predicted gas-phase aciditiesw of the N1 and N3 sites of uracil compare very well with the bracketed gasphase acidities obtained in a subsequent experimental study by Fourier transform ion cyclotron resonance mass spectroscopy.~5
机译：在我们最近的工作中，（1-4）证明了两个互补的核碱基之间的相互作用能，这两个互补的核碱基通过NH…O = C和NH…N氢键结合在一起，不仅取决于受体的内在碱性。为此，已在B3LYP / 6-31 ++ G（d，p处）计算了尿嘧啶，胸腺嘧啶，胞嘧啶，腺嘌呤和鸟嘌呤的NH键的酸度。据我们所知，我们是第一个报告有关核碱基NH键的去质子化焓的可靠理论计算的人。我们预测的结果的准确性进一步证明了我们报告的结果的正确性。尿嘧啶N1和N3位相的相酸度与随后通过傅立叶变换离子回旋共振质谱法进行的实验研究中获得的括号内的气相酸度非常好。〜5

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