9-乙炔基-9-羟基蒽酮结构和荧光性能的理论研究

Theoretical Study on Structure and Fluorescence Properties of 9-Ethynyl-9-hydroxyanthrone

采用含时密度泛函理论(TDDFT)和单激发组态(CIS)方法计算了9-乙炔基-9-羟基蒽酮(EHAO)的激发能(3.4 eV)和发射能(2.7 eV)。通过前线轨道分析,描述了CH3OH和TNT对9-乙炔基-9-羟基蒽酮荧光光谱的不同影响机理。结果表明,CH3OH与9-乙炔基-9-羟基蒽酮作用后,第一激发态跃迁仍然是在9-乙炔基-9-羟基蒽酮分子内发生,但原有的荧光性能受到一定影响。TNT与9-乙炔基-9-羟基蒽酮作用后,HOMO轨道仍然分布在9-乙炔基-9-羟基蒽酮上,但LUMO轨道则转移至TNT。因此,发生第一激发态跃迁时,将发生分子间电子转移,从而引起荧光猝灭效应。

The excitation energy（3.4 eV） and emission energy（2.7 eV） of 9-ethynyl-9-hydroxyanthrone（EHAO） were obtained from time-dependent theoretical functional theory（TDDFT） and single-excitation configuration interaction（CIS） method.The effects of CH3OH and TNT on the fluorescence spectrum of 9-ethynyl-9-hydroxyanthrone were described by the front orbital theory.Results show that the electronic transition of the first excited state of the EHAO-CH3OH complex only occurs in the EHAO moiety,while the fluorescence properties were changed.In the complex of EHAO and TNT,HOMO is located in EHAO,and LUMO in TNT molecule.It suggests that intermolecular electron transfer occurs during the transition of the first excited state,which results in the fluorescence quenching effect.