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    题名: Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies
    作者: Shigemitsu, Yasuhiro;Wang, Bo-Cheng;Nishimura, Yasuhisa;Tominaga, Yoshinori
    贡献者: 淡江大學化學學系
    关键词: Aromatic cyanovinyl compounds;DFT;CASSCF;Electronic spectra;Fluorescence spectra;Conical Intersections
    日期: 2012-01
    上传时间: 2012-05-23 11:17:18 (UTC+8)
    出版者: Kidlington: Pergamon
    摘要: A new series of aromatic cyanovinyl compounds were synthesized via one-pot reactions of tri- or tetracyanoethylenes with nucleophilic reagents. The ground-state geometries and UV–vis absorption spectra of the compounds were computationally analyzed by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, respectively. None of the compounds were fluorescent in solution, but some showed intense emission in the solid state. The first excited singlet states (S1) potential energy surfaces (PESs) were explored using complete active space SCF (CASSCF) calculations for the compounds in order to elucidate nonradiative decay mechanism that takes into account the involvement of conical intersections (CI).
    關聯: Dyes and Pigments 92(1), pp.580–587
    DOI: 10.1016/j.dyepig.2011.06.015
    显示于类别:[化學學系暨研究所] 期刊論文

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