摘要
利用量子化学半经验AM1及INDO/SCI方法研究了双氰基马鞭草烯酮衍生物的电子结构和光谱性质.以全自由度优化几何结构为基础,计算了各化合物的电子光谱.计算结果表明,不同取代基的引入对体系的电子结构和电子光谱等都有一定的影响,空间结构对光谱影响较大,所讨论体系在可见波段都具有较好的透明性.
The electronic structure and spectroscopic properties of some dicyano group verbenone deriatives were investigated by means of quantum chemistry semiempirical AM1 and INDO methods.On the basis of optimized geometries,their electronic spectra were calculated according to INDO/SCI method.It was shown that,there are substantive influences of different substituents on electronic structures and spectra of conjugate system,and spatial effect is more related to spectra.All verbenone derivatives discussed in this paper have special absorption peak at visual light region.
出处
《东北师大学报（自然科学版）》
CAS
CSCD
北大核心
2003年第4期43-47,共5页
Journal of Northeast Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(20243003)
