摘要
采用从头算、密度泛函和单激发组态相互作用理论方法研究3-和4-苯基香豆素化合物的电子结构和光谱性质,并用极化连续模型考虑了溶剂对光谱性质的影响.结果发现,在3-苯基香豆素的7-位引入给电子基团甲氧基或吸电子基团氰基均使它们的吸收光谱和荧光光谱产生红移,4-苯基香豆素的衍生物的吸收光谱和荧光光谱均产生蓝移.3-苯基香豆素衍生物与4-苯基香豆素的衍生物的基态和激发态的电子转移方向相反.计算的结果与实验结果吻合的很好.
Theoretical investigations were performed to explore the electronic structure and optical properties of 3- and 4-phenylcoumarins using ab initio, DFT and CIS methods. The effect of solvents was considered using the polarized Continuum Mode （PCM）. The results have indicated that the introduction of electron-donating methoxy or electron-withdrawing cyano-group at the 7- position of 3-phenyleoumarins caused a bathochromic shift for both absorption and fluorescence spectra. The phenyl group at the 4- position derivative has a hypsochromie shift for both absorption and fluorescence spectra. Our results show an excellent agreement with the available experimental results.
出处
《分子科学学报》
CAS
CSCD
北大核心
2009年第1期64-68,共5页
Journal of Molecular Science
基金
内蒙古赤峰学院科研基金资助项目(ZRYB200606)
关键词
香豆素
吸收光谱
荧光光谱
分子内电荷转移
coumarin
absorption spectra
fluorescence spectra
intramolecular charge transfer （ICT）
