| 5种黄酮类化合物荧光光谱的量子化学研究 |
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| 引用本文： | 张姝,苏宇,廖显威. 5种黄酮类化合物荧光光谱的量子化学研究[J]. 四川师范大学学报(自然科学版), 2011, 34(4): 560-564. DOI: 10.3969/j.issn.1001-8395.2011.04.024 |
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| 作者姓名： | 张姝 苏宇 廖显威 |
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| 作者单位： | 1. 四川师范大学化学与材料科学学院,四川成都,610066
2. 川北医学院化学教研室,四川南充,637007 |
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| 基金项目： | 四川省教育厅自然科学重点基金(09ZA096)资助项目 |
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| 摘 要： | 黄酮类化合物是一类在自然界广泛分布的酚类组分,具有多种生理与药理活性.黄酮类化合物结构和功能的多样性,是当今新药创制的研究热点.采用量子化学半经验方法AM1对5种黄酮类化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了5种化合物的几何构型,在振动分析中,均未出现虚频率.在此基础上,采用单激发组态相互作用方法计算荧光光谱,计算结果与实验值基本吻合,为黄酮类化合物的开发与应用提供参考.
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| 关 键 词： | 黄酮 荧光光谱 量子化学 相互作用方法 |
Quantum Chemistry Study on Fluorescence Spectra of Five Flavonoid Compounds |
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| ZHANG Shu,SU Yu,LIAO Xian-wei. Quantum Chemistry Study on Fluorescence Spectra of Five Flavonoid Compounds[J]. Journal of Sichuan Normal University(Natural Science), 2011, 34(4): 560-564. DOI: 10.3969/j.issn.1001-8395.2011.04.024 |
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| Authors: | ZHANG Shu SU Yu LIAO Xian-wei |
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| Affiliation: | ZHANG Shu1,SU Yu2,LIAO Xian-wei1(1.College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,Sichuan,2.Teaching and Research Group of Chemistry,Northern Sichuan Medical College,Nanchong 637007,Sichuan) |
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| Abstract: | Flavonoids are the most ubiquitous phenolic compounds in nature.They have diverse physiological and pharmacological activities.Because of the structural and functional diversity of flavonoids,they have become one of the study focuses of new drug development.This theoretical study on five flavonoid compounds is given by semi-empirical method in this paper.Their geometric configurations have been optimized by semi-empirical method AM1.Five kinds of flavonol derivatives have been optimized at the B3LYP/6-31G l... |
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| Keywords: | flavonoid fluorescence spectra quantum chemistry CIS |
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