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Effect of symmetric and asymmetric substitution on the optoelectronic properties of 9,10-dicyanoanthracene†
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2019-06-06 00:00:00 , DOI: 10.1039/c9me00040b Florian Glöcklhofer 1, 2, 3, 4, 5 , Arnulf Rosspeintner 6, 7, 8, 9 , Pakorn Pasitsuparoad 10, 11, 12, 13 , Simon Eder 5, 14, 15, 16 , Johannes Fröhlich 5, 14, 15, 16 , Gonzalo Angulo 10, 11, 12, 13 , Eric Vauthey 6, 7, 8, 9 , Felix Plasser 4, 17, 18
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2019-06-06 00:00:00 , DOI: 10.1039/c9me00040b Florian Glöcklhofer 1, 2, 3, 4, 5 , Arnulf Rosspeintner 6, 7, 8, 9 , Pakorn Pasitsuparoad 10, 11, 12, 13 , Simon Eder 5, 14, 15, 16 , Johannes Fröhlich 5, 14, 15, 16 , Gonzalo Angulo 10, 11, 12, 13 , Eric Vauthey 6, 7, 8, 9 , Felix Plasser 4, 17, 18
Affiliation
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A set of substituted 9,10-dicyanoanthracenes (DCA) has been synthesized, their photophysical and electrochemical properties in liquid solution have been characterized and supplemented by high level ab initio quantum chemical calculations. Three different methoxy-group-containing substituents have been linked to the DCA core in a symmetric and asymmetric fashion to produce six different species with strong quadrupole and dipole moments, respectively. The major difference between the symmetrically and asymmetrically substituted species are the enhanced two-photon absorption intensities of the former. In most of the cases studied, the molecules show reasonably large optical transition probabilities. The fluorescence brightness of these substances makes them interesting objects for two-photon absorption applications. Additionally, all molecules can be both easily reduced and oxidized electrochemically and are therefore suitable for optoelectronic applications.
中文翻译：
对称和不对称取代对9,10-二氰基蒽的光电性能的影响†
合成了一组取代的9,10-二氰基蒽（DCA），对它们在液体溶液中的光物理和电化学性质进行了表征，并通过高水平的从头算量子化学计算加以补充。三个不同的含甲氧基的取代基已连接到DCA核以对称和非对称的方式产生分别具有强四极矩和偶极矩的六个不同物质。对称和不对称取代物种之间的主要区别是前者的双光子吸收强度增强。在研究的大多数情况下，分子显示出相当大的光学跃迁几率。这些物质的荧光亮度使它们成为两光子吸收应用中的有趣对象。另外，所有分子都可以很容易地被电化学还原和氧化，因此适用于光电应用。
更新日期：2019-06-06
中文翻译：
对称和不对称取代对9,10-二氰基蒽的光电性能的影响†
合成了一组取代的9,10-二氰基蒽（DCA），对它们在液体溶液中的光物理和电化学性质进行了表征，并通过高水平的从头算量子化学计算加以补充。三个不同的含甲氧基的取代基已连接到DCA核以对称和非对称的方式产生分别具有强四极矩和偶极矩的六个不同物质。对称和不对称取代物种之间的主要区别是前者的双光子吸收强度增强。在研究的大多数情况下，分子显示出相当大的光学跃迁几率。这些物质的荧光亮度使它们成为两光子吸收应用中的有趣对象。另外，所有分子都可以很容易地被电化学还原和氧化，因此适用于光电应用。
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