| 几种橙酮化合物荧光光谱的量子化学研究 |
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| 引用本文： | 张姝,刘珊,苏宇,廖显威.几种橙酮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),2007,30(6):778-781. |
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| 作者姓名： | 张姝 刘珊 苏宇 廖显威 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,四川,成都,610066;川北医学院,化学教研室,四川,南充,637007 |
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| 基金项目： | 国家自然科学基金;四川省教育厅自然科学基金 |
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| 摘 要： | 对几种橙酮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3种化合物的几何构型.结构分析表明:3种化合物的各环均处于同一平面,体系为较大的共轭体系.在振动分析中,均未出现虚频率.基于此,分别用C IS方法在B3LYP/6-31G和B3LYP/6-311G水平下计算了该类化合物的荧光光谱,相对误差在可接受范围内.此外,对两种水平下的计算结果进行了分析比较.研究表明:虽然两种基组的计算结果都与实验值较为吻合,但6-311G基组水平上的计算结果相对较好,所以在对计算精度要求较高时,优先选择6-311G基组水平进行计算.
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| 关 键 词： | 橙酮 黄酮类化合物 荧光光谱 量子化学 CIS |
| 文章编号： | 1001-8395（2007）06-0778-04 |
| 收稿时间： | 2006-11-30 |
| 修稿时间： | 2006年11月30 |
Quantum Chemistry Study on Fluorescence Spectra of Several Aurone Compounds |
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| ZHANG Shu,LIU Shan,SU Yu,LIAO Xian-wei.Quantum Chemistry Study on Fluorescence Spectra of Several Aurone Compounds[J].Journal of Sichuan Normal University(Natural Science),2007,30(6):778-781. |
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| Authors: | ZHANG Shu LIU Shan SU Yu LIAO Xian-wei |
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| Abstract: | A theoretical study on three aurone compounds by ab initio method is given in this paper.Their geometric configurations have been optimized at B3LYP/6-31G level.The structural analysis indicates that all rings in the three compounds are in one same plane,so they form a bigger conjugate system.For all optimal configurations,there is no imaginary frequency in vibrational analyses.On this basis,the electronic spectra have been calculated by CIS method at B3LYP/6-31G level and B3LYP/6-311G level.All calculated results are basically consistent with experimental values.Additionally,the comparison of the two results shows that the calculated results at B3LYP/6-311G level is better than those at B3LYP/6-31G level.Therefore,B3LYP/6-311G level is preferable when the better accuracy is intensively demanded. |
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| Keywords: | CIS |
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