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Synthesis, Photophysical Properties and td-dft calculation of Fluorescent Dyes Based on Pyrenylthiazoles

Chemical Research in Chinese Universities 2014年第1期30卷 4-8页

作者： TONG Dingyi DUAN Haifeng WANG Jiajun ZHANG Li CAO Jungang WEI Zhonglin LIN Yingjie College of Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130012 P. R. China State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130012 P. R. China

Pyrene is one of significant fluorescent material and its fluorescence properties are *** has been widely used for such as OLEDs,DSCs,LMOGs and so on[1-5].What＇s more,pyrene has been successfully applied to signaling the presence of metal ions,nucleic acids,proteins and so on[6-9].Thus,the development of the fluorescent dyes based on pyrene has been a research focus[10-12].However,the synthesis of many pyrene derivatives needed the high-cost coupling reaction such as Heck reaction and Suzuki reaction[1-3,10-12].

关键词： Pyrene Thiazole Fluorescent dye Benzene-thiazole stacking td-dft calculation

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Synthesis,photophysical properties and td-dft calculation of four two-photon absorbing triphenylamine derivatives

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Science China Chemistry 2013年第1期56卷 106-116页

作者： KONG Lin YANG JiaXiang ZHOU HongPing LI ShengLi HAO FuYing ZHANG Qiong TU YuLong WU JieYing XUE ZhaoMing TIAN YuPeng Department of Chemistry Key Laboratory of Functional Inorganic Materials of Anhui ProvinceAnhui University State Key Laboratory of Crystal Materials Shandong University State Key Laboratory of Coordination Chemistry Nanjing University

In this study,linear absorption,single-photon excited fluorescence,fluorescence quantum yields,fluorescence lifetime and two-photon excited fluorescence of a series of triphenylamine derivatives (L1,L2,L3 and L4) have been measured.L1 and L3 are D--A type dyes,while L2 and L4 are D--D--A type dyes (D=donor,A=acceptor).The investigated compounds consist of triphenylamine-bearing donor-substituted and/or systematically extended-conjugated length,which are designed to gain insight into the effect of the ethoxyl unit and-linkage length on the linear and nonlinear optical *** influence of solvent polarity on the photophysical properties was *** time-dependent density functional theory (td-dft) calculations,the structure-property relationships are discussed.

关键词： triphenylamine derivatives optical properties structure-property relationship td-dft calculation

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Crystal Structure, dft calculation and Photophysical Studies of a Schiff Base

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Chinese Journal of Structural Chemistry 2016年第5期35卷 679-686页

作者：金凤张文轩潘成玉孙林苗慧廖荣宝陶栋梁 Department of Chemistry and Chemical Engineering Fuyang Normal University

A Schiff base DSH （DSH = （4-dipropylanilino-styryl） hydrazine） has been synthe- sized and fully characterized by 1H NMR, 13C NMR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group Pi, with a = 8.447（5）, b = 10.543（5）, c = 14.540（5） A, a = 78.600（5）, β = 78.222（5）, y = 78.247（5）, V= 1225（1） A3, Z = 2, D,. -- 1.103 g/m3, F（000） = 444, Mr = 406.60, μ= 0.066 mm, the final R = 0.0414 and wR = 0.1065 for 8691 observed reflections with I 〉 2（/）. The structural analysis revealed that the molecule possesses good planar structure. The absorption spectra and one-photon fluorescence in different solvents were experimentally studied. The result indicates that the compound exhibits intense fluorescent emission bands in protic solvents, such as ethanol and methanol. Quantum chemical calculations based on time-dependent density functional theory （td-dft） at the level of td-dft/B3LYP/6-31G were performed to investigate the UV absorption spectrum, and influence of solvents on the fluorescence spectra is analyzed based on the optimized structure at the level of B3LYP/6-31G（d）.

关键词： crystal structure spectral property n-conjugated structure td-dft calculation

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Two novel terpyridine-based chromophores with donor-acceptor structural model containing modified triphenylamine moiety: Synthesis, crystal structures and two-photon absorption properties

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Science China Chemistry 2013年第9期56卷 1315-1324页

作者： LIU Jie ZHANG Qiong DING HongJuan ZHANG Jun TAN JingYun WANG ChuanKui WU JieYing LI ShengLi ZHOU HongPing YANG JiaXiang TIAN YuPeng Department of Chemistry Key Laboratory of Functional Inorganic Material Chemistry of Anhui ProvinceAnhui University Department of Physics Shandong Normal University State Key Laboratory of Coordination Chemistry Nanjing University

Two novel terpyridine-based chromophores with D-A (D = donor, A = acceptor) structural model containing modified triphenylamine moiety (L1 and L2 ) have been conveniently synthesized via formylation and reduction in satisfactory yields, and fully characterized. The single crystals of them were obtained and determined by X-ray diffraction analysis. The relationships between structure and photophysical properties of the two chromophores were investigated both experimentally and theoretically. The measured maximum TPA cross-sections per molecular weight (δmax /MW) of the chromophores are 0.63 GM/(g mol) (L1) and 0.72 GM/(g mol) (L2), respectively, in DMF as a high polar solvent. The results indicate that the value of δmax/MW could be well tuned by the intramolecular charge transfer (ICT), which could be realized by introducing additional elecron-donor/acceptor groups.

关键词： terpyridine derivatives photophysical properties structure-property relationships td-dft calculation two-photon-excited fluorescence

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