An experimental and theoretical core-level study of tautomerism in guanine.
An experimental and theoretical core-level study of tautomerism in guanine.
复制标题
鸟嘌呤互变异构的实验和理论核心水平研究。
DOI：
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发表时间：
2009
影响因子：
2.9
通讯作者：
J. Schirmer
中科院分区：
文献类型：
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作者：
O. Plekan;V. Feyer;R. Richter;M. Coreno;G. Vall;K. Prince;A. Trofimov;I. Zaytseva;T. E. Moskovskaya;E. V. Gromov;J. Schirmer
测量了气相鸟嘌呤的芯能级光电子能谱和近边X射线光吸收谱，并利用高级从头算方法解释了结果。互变异构体被清楚地确定光谱，和它们的相对自由能和玻尔兹曼人口在实验温度（600 K）已被计算，并与实验结果和以前的计算进行比较。我们获得良好的协议之间的实验和玻尔兹曼加权的理论光电子能谱，这使得定量测定的比率氧代羟基互变异构体的人口。对于光吸收光谱，良好的协议被发现为C 1s和O 1s光谱，但只有公平的协议为N 1s边缘。
The core level photoemission and near edge X-ray photoabsorption spectra of guanine in the gas phase have been measured and the results interpreted with the aid of high level ab initio calculations. Tautomers are clearly identified spectroscopically, and their relative free energies and Boltzmann populations at the temperature of the experiment (600 K) have been calculated and compared with the experimental results and with previous calculations. We obtain good agreement between experiment and the Boltzmann weighted theoretical photoemission spectra, which allows a quantitative determination of the ratio of oxo to hydroxy tautomer populations. For the photoabsorption spectra, good agreement is found for the C 1s and O 1s spectra but only fair agreement for the N 1s edge.