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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine
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Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine

机译：脱氧胍和尿苷的紫外线和圆形二色性谱中TD-DFT的准确性

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摘要

Accuracy of the time-dependent density functional theory (Td-DFT) was examined for the ultraviolet (UV) and circular dichroism (CD) spectra of deoxyguanosine (dG) and uridine, using 11 different DFT functionals and two different basis sets. The Td-DFT results of the UV and CD spectra were strongly dependent on the functionals used. The basis-set dependence was observed only for the CD spectral calculations. For the UV spectra, the B3LYP and PBEO functionals gave relatively good results. For the CD spectra, the B3LYP and PBEO with 6-311G(d,p) basis gave relatively permissible result only for dG. The results of other functionals were difficult to be used for the studies of the UV and CD spectra, though the symmetry adapted cluster-configuration interaction (SAC-CI) method reproduced well the experimental spectra of these molecules. To obtain valuable information from the theoretical calculations of the UV and CD spectra, the theoretical tool must be able to reproduce correctly both of the intensities and peak positions of the UV and CD spectra. Then, we can analyze the reasons of the changes of the intensity and/or the peak position to clarify the chemistry involved. It is difficult to recommend Td-DFT as such tools of science, at least from the examinations using dG and uridine.
机译：使用11种不同的DFT功能和两种不同的基集检查时间依赖性密度函数理论（TD-DFT）的准确性，用于脱氧核苷酸（DG）和尿苷的紫外（UV）和圆形二色性（CD）光谱。 UV和CD光谱的TD-DFT结果强烈依赖于所用的功能。只观察到了CD光谱计算的基础集的依赖。对于UV光谱，B3LYP和PBEO功能效果相对良好。对于CD光谱，B3LyP和PBEO具有6-311g（d，p）基础仅对DG提供相对允许的结果。其他功能的结果难以用于UV和CD光谱的研究，但对称性适应的簇 - 配置相互作用（SAC-CI）方法再现这些分子的实验光谱。为了从UV和CD光谱的理论计算中获得有价值的信息，理论工具必须能够正确地再现UV和CD光谱的强度和峰值位置。然后，我们可以分析强度和/或峰值位置变化的原因，以澄清所涉及的化学。难以推荐TD-DFT作为这样的科学工具，至少来自使用DG和URIDINE的考试。

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