高等学校化学学报Issue(3)：564-569,6.DOI:10.7503/cjcu20131115
萤火虫氧化荧光素及其衍生物的电子结构和光物理性质
Electronic Structures and Photophysical Properties of Firefly Oxyluciferin and Derivatives
摘要
Abstract
We used density functional theory(DFT) with the MPW3PBE functional to optimize the firefly oxy-luciferin and derivatives. Based on the optimized molecular structures, the ionization potentials( IP) , electron affinities(EA), hole extraction potentials(HEP), electron extraction potentials(EEP), as well as hole and electron reorganization energy(λ) were calculated to investigate the hole and charge transport properties. We used the time dependent density functional theory(TD-DFT)/TD MPW3PBE/6-31+G(d) method to calculate the electronic absorption spectra, the lowest excited singlet state ( S1 ) and the fluorescence spectra of firefly oxyluciferin and derivatives. These theoretical calculations indicated that oxyluciferin and derivations could be used as charge-transport and light emitting materials simultaneously.关键词
萤火虫氧化荧光素/密度泛函理论/电子传输/重组能/发射光谱Key words
Firefly oxyluciferin/Density functional theory/Electronic transfer/Reorganization energy/Emis-sion spectrum分类
化学化工引用本文复制引用
闵春刚,冷艳,杨喜昆,黄绍军,任爱民..萤火虫氧化荧光素及其衍生物的电子结构和光物理性质[J].高等学校化学学报,2014,(3):564-569,6.基金项目
国家自然科学基金(批准号:21173099,21363012,51363012,51374117)、云南省教育厅科学研究基金(批准号:2012Y545)、昆明理工大学人才培养基金(批准号:KKSY201232040)和吉林大学理论化学计算国家重点实验室开放课题基金资助.@@@@ Supported by the National Natural Science Foundation of China(Nos.21173099,21363012,51363012,51374117), the Scientific Re-search Fund of Yunnan Provincial Education Department, China(No.2012Y545), the Training Foundation for Talents of Kunming University of Science and Technology, China(No. KKSY201232040) and the Foundation of State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, China （批准号:21173099,21363012,51363012,51374117）
