Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore
Year: 2013
Author: Hong-Juan Ding, Jie Sun, Yu-Jin Zhang, Chuan-Kui Wang
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.082012.091512a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 349–356
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: solvent effect two-photon absorption response theory organic compound.