摘要
用INDO/CI法计算了等电子氧杂、硫杂、氮杂卟啉的电子结构及低激发态电子跃迁.从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构.计算结果还预期了一些杂原子取代卟啉的低激发态电子跃迁光谱.
Systematical calculation studies on the electronic structures and singlet π→π* transitions of free porphyrins and oxa-,thia-or aza-porphyrins have been made by using INDO/CI method.Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.The calculational results predict the spectra of lower energy transition of some heteroatom-substituted porphyrins.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第11期1452-1456,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
卟啉
电子结构
光谱
Oxa-,thia- and aza-porphyrins,Electronic structures and spectra,INDO/CI method
