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鸟嘌呤的绝热束缚价阴离子

Adiabatically bound valence anions of guanine.

作者信息

Haranczyk Maciej, Gutowski Maciej, Li Xiang, Bowen Kit H

出版信息

J Phys Chem B. 2007 Dec 27;111(51):14073-6. doi: 10.1021/jp077439z. Epub 2007 Dec 4.

DOI:10.1021/jp077439z
PMID:18052154
Abstract

It is believed that guanine, a basic component of DNA and RNA, has the smallest affinity to an excess electron among all nucleic acid bases. Our experimental and computational findings indicate, however, that many so far neglected tautomers of guanine support adiabatically bound anionic states in the gas phase. The computed values of electron vertical detachment energy for the most stable anionic tautomers are within a broad range of the dominant feature of the photoelectron spectrum. We suggest that guanine might be the strongest excess electron acceptor among nucleic acid bases. Thus it might be critical to radiobiological damage of DNA and it might contribute to those chemical transformations of DNA that proceed through bound anionic states.

摘要

人们认为,鸟嘌呤作为DNA和RNA的一种基本成分,在所有核酸碱基中与多余电子的亲和力最小。然而,我们的实验和计算结果表明,鸟嘌呤的许多迄今被忽视的互变异构体在气相中支持绝热束缚阴离子态。最稳定的阴离子互变异构体的电子垂直脱离能的计算值在光电子能谱主要特征的很宽范围内。我们认为鸟嘌呤可能是核酸碱基中最强的多余电子受体。因此,它可能对DNA的放射生物学损伤至关重要,并且可能促成通过束缚阴离子态进行的DNA的那些化学转化。

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1
Adiabatically bound valence anions of guanine.鸟嘌呤的绝热束缚价阴离子
J Phys Chem B. 2007 Dec 27;111(51):14073-6. doi: 10.1021/jp077439z. Epub 2007 Dec 4.
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Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases.核酸碱基稀有互变异构体绝热束缚价态阴离子的光电子能谱。
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Valence and dipole-bound anions of the most stable tautomers of guanine.鸟嘌呤最稳定互变异构体的价态和偶极束缚阴离子。
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Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies.9-甲基鸟嘌呤-1-甲基胞嘧啶复合物的价态阴离子。计算和光电子能谱研究。
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Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine.鸟嘌呤阴离子互变异构体的结构与单占据分子轨道分析
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On the unusual stability of valence anions of thymine based on very rare tautomers: A computational study.基于非常罕见的互变异构体对胸腺嘧啶价态阴离子异常稳定性的计算研究。
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Finding adiabatically bound anions of guanine through a combinatorial computational approach.通过组合计算方法寻找鸟嘌呤的绝热束缚阴离子。
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Secondary Electron Attachment-Induced Radiation Damage to Genetic Materials.二次电子附着诱导的遗传物质辐射损伤
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2
Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM).嘌呤中性和氧化还原形式在气相(DFT)到水相(PCM)过程中,互变异构偏好和π电子离域的变化。
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Proton-coupled electron transfer in DNA on formation of radiation-produced ion radicals.
辐射产生离子自由基时DNA中的质子耦合电子转移。
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Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers.组合计算化学信息学(C3)方法在寻找和分析低能互变异构体中的应用。
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