荧光色素、1-甲基荧光色素及荧光黄素与胸腺嘧啶结合能力的理论研究

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2021-01-01 DOI:10.2478/acs-2021-0002
D. Cagardová, M. Michalík, Vladimír Lukes
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引用次数: 0

摘要

摘要应用密度泛函理论研究了荧光粉、1-甲基荧光粉和荧光黄素在电子基态及其激发态下的气相几何结构和电子结构。对于具有两个分子间氢键的范德华二聚体模型,估计了它们与胸腺嘧啶的结合能力。分析了氢键对其光物理性质的影响。将获得的理论数据与可用的实验吸收光谱和荧光光谱进行比较。
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Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine
Abstract Gas-phase geometry and electronic structure of lumichrome, 1-methyl-lumichrome and lumiflavin in the electronic ground state and their excited states were investigated using the Density Functional Theory. Their binding ability with thymine was estimated for model van der Waals dimers with two intermolecular hydrogen bonds. The influence of hydrogen bonds on their photophysical properties was analyzed. Obtained theoretical data were compared with available experimental absorption and fluorescence spectra.
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
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12.50%
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