Volume 4, Issue 4
Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore

Hong-Juan Ding, Jie Sun, Yu-Jin Zhang & Chuan-Kui Wang

J. At. Mol. Sci., 4 (2013), pp. 349-356.

Published online: 2013-04

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  • Abstract

At ab initio level, time-dependent hybrid density functional theory and response theory have been applied to study the solvent effect on the geometrical and elctronic structure as well as one- and two-photon absorption (TPA) properties of 2,2':6',2"-terpyridine-based chromophore L. It is found that solvatochromic shift of charge-transfer (CT) appears nonmonotonic behavior with regard to the polarity of solvent. Besides, the one-photon absorption (OPA) strengths are enlarged slightly and are more dependent on the optical dielectric constant. The TPA cross sections are enhanced when considering solvent effect compared to that in gas phase and the TPA cross sections show an increasing trend with the increase of solvent polarity. All the theoretical results are in reasonable agreement with experimental data.

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COPYRIGHT: © Global Science Press

  • Email address

ckwang@sdnu.edu.cn (Chuan-Kui Wang)

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@Article{JAMS-4-349, author = {Ding , Hong-JuanSun , JieZhang , Yu-Jin and Wang , Chuan-Kui}, title = {Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {4}, pages = {349--356}, abstract = {

At ab initio level, time-dependent hybrid density functional theory and response theory have been applied to study the solvent effect on the geometrical and elctronic structure as well as one- and two-photon absorption (TPA) properties of 2,2':6',2"-terpyridine-based chromophore L. It is found that solvatochromic shift of charge-transfer (CT) appears nonmonotonic behavior with regard to the polarity of solvent. Besides, the one-photon absorption (OPA) strengths are enlarged slightly and are more dependent on the optical dielectric constant. The TPA cross sections are enhanced when considering solvent effect compared to that in gas phase and the TPA cross sections show an increasing trend with the increase of solvent polarity. All the theoretical results are in reasonable agreement with experimental data.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.082012.091512a}, url = {http://global-sci.org/intro/article_detail/jams/8265.html} }
TY - JOUR T1 - Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore AU - Ding , Hong-Juan AU - Sun , Jie AU - Zhang , Yu-Jin AU - Wang , Chuan-Kui JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 349 EP - 356 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.082012.091512a UR - https://global-sci.org/intro/article_detail/jams/8265.html KW - solvent effect, two-photon absorption, response theory, organic compound. AB -

At ab initio level, time-dependent hybrid density functional theory and response theory have been applied to study the solvent effect on the geometrical and elctronic structure as well as one- and two-photon absorption (TPA) properties of 2,2':6',2"-terpyridine-based chromophore L. It is found that solvatochromic shift of charge-transfer (CT) appears nonmonotonic behavior with regard to the polarity of solvent. Besides, the one-photon absorption (OPA) strengths are enlarged slightly and are more dependent on the optical dielectric constant. The TPA cross sections are enhanced when considering solvent effect compared to that in gas phase and the TPA cross sections show an increasing trend with the increase of solvent polarity. All the theoretical results are in reasonable agreement with experimental data.

Hong-Juan Ding, Jie Sun, Yu-Jin Zhang & Chuan-Kui Wang. (2020). Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore. Journal of Atomic and Molecular Sciences. 4 (4). 349-356. doi:10.4208/jams.082012.091512a
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