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.
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 B3 LYP/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 B3 LYP/6-311 G level is better than those at B3LYP/6-31 G level. Therefore, B3 LYP/6-311 G level is preferable when the better accuracy is intensively demanded.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第6期778-781,共4页
Journal of Sichuan Normal University（Natural Science）
基金
国家自然科学基金(20134020)
四川省教育厅自然科学重点基金资助项目
关键词
橙酮
黄酮类化合物
荧光光谱
量子化学
CIS
Aurone compounds
Flavone compounds
Fluorescence spectra
Quantum chemistry
CIS
作者简介
张姝（1972-），女，讲师
