期刊
DYES AND PIGMENTS
卷 184, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.dyepig.2020.108850
关键词
Pyrazines; Nonlinear optics; Hyper-Rayleigh scattering; First hyperpolarizability; Kleinman symmetry; Density functional theory
资金
- CNRS
- Region Nouvelle Aquitaine
- Ministry of Education, Youth and Sports of the Czech Republic [LTAIN19101]
- Belgian Government (IUAP) [P7/5]
- Francqui Foundation
- FNRS-FRFC [2.4.617.07.F, 2.5020.11]
- Conseil Regional d'Aquitaine
- French Ministry of Research and Technology
This study investigates the linear and nonlinear optical properties of a series of A-shaped derivatives and demonstrates that these compounds possess two low-lying excited electronic states close in energy, contributing additively to the first hyperpolarizability with a dominant dipolar character. The NLO responses significantly deviate from Kleinman's index permutation symmetry, as shown through both experimental and theoretical analyses.
The linear and nonlinear optical (NLO) properties of a series of A-shaped derivatives containing a 4,5-dicyanopyrazine acceptor unit, N,N-dimethylamino donor groups and systematically enlarged pi-conjugated linkers are investigated by means of UV/Visible and Hyper-Rayleigh scattering spectroscopies. Density functional theory calculations are also carried out to rationalize the magnitude and symmetry of the NLO responses. The results demonstrate that these compounds possess two low-lying excited electronic states close to each other in energy, which are accessible through one-photon optical transitions respectively polarized perpendicular and parallel to the two-fold molecular axis. These two states contribute additively to the first hyperpolarizability, which exhibits a dominant dipolar character. We also show that the NLO responses significantly deviate from Kleinman's index permutation symmetry.
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