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Mono- and Diplatinum Polyynediyl Complexes as Potential Push–Pull Chromophores: Synthesis, Characterization, TD-DFT Modeling, and Photophysical and NLO Properties
Organometallics ( IF 2.5 ) Pub Date : 2018-07-09 , DOI: 10.1021/acs.organomet.8b00223 Sébastien Gauthier 1 , Ariel Porter 2 , Sylvain Achelle 1 , Thierry Roisnel 1 , Vincent Dorcet 1 , Alberto Barsella 3 , Nicolas Le Poul 4 , Patricia Guevara Level 5 , Denis Jacquemin 5 , Françoise Robin-Le Guen 1
Organometallics ( IF 2.5 ) Pub Date : 2018-07-09 , DOI: 10.1021/acs.organomet.8b00223 Sébastien Gauthier 1 , Ariel Porter 2 , Sylvain Achelle 1 , Thierry Roisnel 1 , Vincent Dorcet 1 , Alberto Barsella 3 , Nicolas Le Poul 4 , Patricia Guevara Level 5 , Denis Jacquemin 5 , Françoise Robin-Le Guen 1
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This paper presents the syntheses and photophysical and the electrochemical characterizations of four new mono- and diplatinum polyynediyl complex chromophores end-capped with diphenylpyranylidene and pentafluorophenyl moieties. The nonlinear optical properties (NLO) of these compounds are investigated using the electric-field-induced second harmonic generation (EFISH) technique, and their experimental optical properties are confirmed by time-dependent density functional theory (TD-DFT) with a range-separated hybrid. All complexes show positive μβ values. While the inductive electron-withdrawing pentafluorophenyl ligand, the length of the polyyne linkers, and the number of platinum centers do not seem to significantly affect the NLO responses of these complexes, their structural configuration plays a significant role, as shown by the V-shaped complex 10 exhibiting the highest μβ value of the series of complexes, twice as high as that of the linear complex 9.
中文翻译：
单铂和双铂聚乙二炔复合物作为潜在的推挽发色团：合成，表征，TD-DFT建模以及光物理和NLO性质
本文介绍了端基为二苯基吡喃基和五氟苯基部分的四个新的单铂和双铂聚炔二基复合生色团的合成，光物理和电化学特性。使用电场诱导的二次谐波产生（EFISH）技术研究了这些化合物的非线性光学性质（NLO），并通过时变密度泛函理论（TD-DFT）证实了它们的实验光学性质，其范围为-分离的杂种。所有复合物均显示阳性μβ价值观。尽管感应吸电子五氟苯基配体，聚炔连接子的长度和铂中心的数量似乎并未显着影响这些配合物的NLO反应，但其结构构型起着重要作用，如V形所示配合物10表现出一系列配合物的最高μβ值，是线性配合物9的两倍。
更新日期：2018-07-10
中文翻译：
单铂和双铂聚乙二炔复合物作为潜在的推挽发色团：合成，表征，TD-DFT建模以及光物理和NLO性质
本文介绍了端基为二苯基吡喃基和五氟苯基部分的四个新的单铂和双铂聚炔二基复合生色团的合成，光物理和电化学特性。使用电场诱导的二次谐波产生（EFISH）技术研究了这些化合物的非线性光学性质（NLO），并通过时变密度泛函理论（TD-DFT）证实了它们的实验光学性质，其范围为-分离的杂种。所有复合物均显示阳性μβ价值观。尽管感应吸电子五氟苯基配体，聚炔连接子的长度和铂中心的数量似乎并未显着影响这些配合物的NLO反应，但其结构构型起着重要作用，如V形所示配合物10表现出一系列配合物的最高μβ值，是线性配合物9的两倍。
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