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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Ferrocene-isocoumarin conjugated molecules: synthesis, structural characterization, electronic properties, and DFT-TDDFT computational study
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Ferrocene-isocoumarin conjugated molecules: synthesis, structural characterization, electronic properties, and DFT-TDDFT computational study

机译：二茂铁-异香豆素共轭分子：合成，结构表征，电子性能和DFT-TDDFT计算研究

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摘要

Two ferrocene-isocoumarin conjugated molecules, methyl 3-ferrocenyl-1-oxo-1H-isochromene-6-carboxylate (Fc-Icm) and 3,8-bisferrocenylpyrano[3,4-g]isochromene-1,6-dione (BFc-PIcm), have been synthesized through the acid-prompted regioselective oxidative cyclization from dimethyl 2-(ferrocenylethynyl)terephthalate (Fc-TP) and dimethyl 2,5-bis(ferrocenylethynyl)terephthalate (BFc-TP), respectively. Single-crystal X-ray diffraction, together with the density functional theory (DFT) calculations, shows that the ferrocene-isocoumarin conjugated compounds display better coplanarity than the corresponding ferrocenylethynyl terephthalates. All the compounds exhibit characteristic MLCT, ICT and pi-pi* transitions in the UV-visible range in solution, and Fc-Icm and BFc-PIcm show higher oscillator strength of the absorption than Fc-TP and BFc-TP, which are verified by time-dependent DFT (TDDFT) theoretical calculations. The electrochemical properties are studied by cyclic voltammetry (CV), which are also in accord with the theoretical calculations.
机译：两个二茂铁-异香豆素共轭分子，3-二茂铁基-1-氧代-1H-异戊烯基-6-羧酸甲酯（Fc-Icm）和3,8-双二茂铁基吡喃并[3,4-g]异戊烯基-1,6-二酮（BFc -PIcm）是通过酸促进的区域选择性氧化环化反应分别由2-（二茂铁基乙炔基）对苯二甲酸二甲酯（Fc-TP）和2,5-双（二茂铁基乙炔基）对苯二甲酸二甲酯（BFc-TP）合成的。单晶X射线衍射以及密度泛函理论（DFT）计算表明，二茂铁-异香豆素共轭化合物显示出比相应的二茂铁对乙炔基对苯二甲酸酯更好的共面性。所有化合物均在溶液的UV-可见范围内表现出特征性的MLCT，ICT和pi-pi *跃迁，并且Fc-Icm和BFc-PIcm的吸收振荡强度高于Fc-TP和BFc-TP，这已得到验证通过与时间有关的DFT（TDDFT）理论计算。通过循环伏安法（CV）研究电化学性质，这也与理论计算相符。

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