A TDDFT Study on the Photophysical Mechanism of Optical Quenching of a New Type Fluorescent Probe Molecule
DAI Yu-mei1, LI Fu-jun2, MIAO Chun-chao1, HU Xiao-jun2*
1. College of Science, Shenyang University, Shenyang 110044, China 2. Key Lab of Regional Environment and Eco-Remediation of Ministry of Education, Shenyang University, Shenyang 110044, China
Abstract：3-hydroxyl flavone (3-HF), a typical representative of the second generation new fluorescence molecular probe, was studied by high-accuracy quantum chemical methods, density functional theory (DFT), in the present paper. The photo-physics mechanism of 3-HF as fluorescence molecular probe was studied by the calculation of the optimum geometry structure, charge population and excitation spectrum, in the ideal condition. Then the calculation results were analyzed, and the photo-physics looping graph was plotted for the elucidation of the mechanism. Compared with the experiments, the geometry structure obtained by our calculation is in good agreement, and the errors in the calculated excitation spectrum are in a reasonable limitation. As in this paper, it is only a tentative research work in the field of molecule fluorescence probe with the method of quantum chemistry calculation, and we hope that it could provide systematically valuable theoretical reference in this field in the future.
戴玉梅1，李福君2，苗春超1，胡晓钧2* . 新型荧光探针光猝灭的光物理机制含时密度泛函理论计算 [J]. 光谱学与光谱分析, 2013, 33(05): 1270-1274.
DAI Yu-mei1, LI Fu-jun2, MIAO Chun-chao1, HU Xiao-jun2* . A TDDFT Study on the Photophysical Mechanism of Optical Quenching of a New Type Fluorescent Probe Molecule. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2013, 33(05): 1270-1274.
[1] Lee J Y, Cho E J, Mukamel S, et al. The Journal of Organic Chemistry, 2004, 69(3): 943. [2] SUN Wei, HU De-yu, WU Zhi-bing, et al(孙 伟，胡德禹，吴志兵，等). Chinese Journal of Organic Chemistry(有机化学), 2011, 31(7): 997. [3] Lü Feng-ting, GAO Li-ning, FANG Yu(吕凤婷，高莉宁，房 喻). Progress in Chemistry(化学进展), 2005, 17(5): 773. [4] Tanaka S I, Miyazaki J, Tiwari D K, et al. Angewandte Chemie International Edition, 2011, 50: 431. [5] Wen T, Qu F, Li N B, et al. Analytica Chimica Acta, 2012, 749: 56. [6] John V V, Mark A B, Stephen F L, et al. A David Ward. Science Direct, 2007, 360: 3380. [7] Lu H G, Li L M. Theoretical Chemistry Accounts, 1999, 102(1-6): 121. [8] Petersilka M, Gross U J, Gossmann E K U. Physical Review Letters, 1996, 76(8): 1212. [9] Jamorski C, Casida M E, Salahub D R. Journal of Chemical Physics, 1996, 104(13): 5134. [10] Frolov Y L, Sapozhnikov Y M, Barer S S, et a1. IzuAkad Nauk SSSR, Ser Khim, 1974: 2364. [11] Sengupta P K, Kasha M. Chemical Physics Letters, 1979, 68(2-3): 382.
