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

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.

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

Theoretical investigations were performed to explore the electronic structure and optical properties of ester derivatives of benzocoumarin-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 su...