含能材料2011，Vol.19Issue(2)：189-193,5.DOI:10.3969/j.issn.1006-9941.2011.02.015
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
摘要
Abstract
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-CH3 OH 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.关键词
量子化学/9-乙炔基-9-羟基蒽酮(EHAO)/荧光/检测Key words
quantum chemisty/ 9-ethynyl-9-hydroxyanthrone (EHAO)/ fluorescence/ detection分类
军事科技引用本文复制引用
熊鹰,刘勇,刘学涌,钟发春,张勇,舒远杰..9-乙炔基-9-羟基蒽酮结构和荧光性能的理论研究[J].含能材料,2011,19(2):189-193,5.基金项目
中国工程物理研究院化工材料研究所所长基金(批准号:626010926) （批准号:626010926）
