苯并香豆素酯及其衍生物的电子结构与光谱性质的理论研究  

Study on the Electronic Structures and Spectra Properties of Ester Derivatives of Benzocoumarin-3-carbixylic Acid

作　　者：靳瑞发[1] 李杰[1] 孙卫东[1] 

机构地区：[1]赤峰学院化学系,内蒙古赤峰024000

出　　处：《佳木斯大学学报（自然科学版）》2008年第6期845-848,共4页Journal of Jiamusi University：Natural Science Edition

基　　金：内蒙古赤峰学院科研基金资助项目资助(ZRYB200606)

摘　　要：采用密度泛函和单激发组态相互作用理论方法研究苯并香豆素酯及其衍生物的电子结构和光谱性质.结果发现,由于取代基的吸和给电子作用,含有吸电子取代基的苯并香豆素酯的HOMO-LUMO(最高占据轨道-最低空轨道)能隙、热稳定性和抗氧化性提高,而含有给电子取代基的苯并香豆素酯的HOMO-LUMO能隙、热稳定性和抗氧化性降低.在苯香豆素酯的苯环部分引入吸电子或给电子取代基均使吸收和荧光光谱发生红移.Theoretical investigations were performed to explore the electronic structure and optical properties of ester derivatives of benzoceumarin - 3 - carbixylic acid using DFT and CIS methods. The results indicated that the energy gaps, thermal stabilities, antioxidation of the electron - withdrawing substituted derivative were enhanced by the electron - withdrawing effect of the substituent, while the corresponding values of the electron - donating substituted derivative were reduced by the electron - donating effect of the substituent comparing with the parent compound. The introduction of an electron - donating or an electron - withdrawing function group at the phenyl group of benzocoumarin - 3 - carbixylic acid ester caused a bathochromic shift both absorption and fluorescence spectra.

关 键 词：香豆素衍生物 电子结构 吸收光谱 荧光光谱 热稳定性 

分 类 号：O641[理学—物理化学]