TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C-60 Complexes

Tawfik Sherif Abdulkader; Cui X. Y.; Ringer S. P.; Starnpfl C.

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TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C-60 Complexes

机译：核酸碱基-C-60络合物光学激发的TDDFT研究

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The potential of C-60 as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C-60 in the gas phase. For the optimal NAB@C-60 adsorption configurations, obtained using a dispersion-corrected density functional, we calculate the vis-near-ultraviolet optical response using time-dependent density functional theory. While the isolated C-60 and NAB molecules do not exhibit visible optical excitation, we find that C-60/NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C-60 conjugation can be applied for photodetection of individual NABS.

机译：理论上探索C-60作为核酸基底（NAB）光学传感器的电位。我们在气相中的C-60上探讨了四种NAB，即腺嘌呤，胞嘧啶，鸟嘌呤和胸腺嘧啶的吸附。对于使用分散校正的密度官能的最佳NAB @ C-60吸附配置，我们使用时间依赖性密度函数理论计算VI近紫外光响应。虽然分离的C-60和Nab分子没有表现出可见光的光学激发，但我们发现C-60 / Nab缀合在可见范围内产生不同的光谱特征。这些结果表明C-60缀合可以应用于个体NAB的光检测。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2017年第47期|共6页
作者
Tawfik Sherif Abdulkader; Cui X. Y.; Ringer S. P.; Starnpfl C.;
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Univ Sydney Sch Phys Sydney NSW 2006 Australia;

Univ Sydney Australian Ctr Microscopy &

Microanal Sydney NSW 2006 Australia;

Univ Sydney Australian Inst Nanoscale Sci &

Technol Sydney NSW 2006 Australia;

Univ Sydney Sch Phys Sydney NSW 2006 Australia;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C-60 Complexes [J] . Tawfik Sherif Abdulkader, Cui X. Y., Ringer S. P., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第47期

机译：核酸碱基-C-60络合物光学激发的TDDFT研究
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TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C-60 Complexes

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