摘要
金属有机配合物在分析化学中有着广泛的应用,近年来作为电致发光材料已引起广泛注意.采用量子化学半经验方法RHF PM3,对4种金属有机配合物分子进行构型优化,对优化后的构型作振动分析,均未出现虚频率,在此基础上用RHF CIS方法分别计算了它们的荧光激发光谱,所得结果与实验值基本符合.
Metalorganic complexes have played an important role in analytical chemistry. The EL emitter materials with complexes have become one of fascinating areas of researches in recent years. Geometric configurations of the four metalorganic complexes have been optimized by semiempirical method RHF/PM3 of quantum chemistry, and there are no imaginary frequencies in vibrational analyses. Their fluorescence spectra have also been calculated by RHF/CIS. The calculeted results are comparable with experimental values.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
2003年第3期285-288,共4页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教育厅重点科研基金
南开大学元素有机化学国家重点实验室开放基金资助项目
关键词
金属有机配合物
量子化学
荧光光谱
CIS
Metallorganic complexes
Quantum chemistry
Fluorescence spectra
CIS
