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

Authors

  • Hong-Juan Ding College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • Jie Sun School of Science, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China
  • Yu-Jin Zhang College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • Chuan-Kui Wang College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

DOI:

https://doi.org/10.4208/jams.082012.091512a

Keywords:

solvent effect, two-photon absorption, response theory, organic compound.

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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Published

2013-04-01

Issue

Vol. 4 No. 4 (2013)

Section

Articles