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Abstract
The linear and nonlinear optical (NLO) properties of a series of Λ-shaped derivatives containing a 4,5-dicyanopyrazine acceptor unit, N,N-dimethylamino donor groups and systematically enlarged π-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.
Original language | English |
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Article number | 108850 |
Journal | Dyes and pigments |
Volume | 184 |
DOIs | |
Publication status | Published - 1 Jan 2021 |
Keywords
- Density functional theory
- First hyperpolarizability
- Hyper-Rayleigh scattering
- Kleinman symmetry
- Nonlinear optics
- Pyrazines
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Dive into the research topics of 'Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives'. Together they form a unique fingerprint.Projects
- 1 Finished
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CÉCI – Consortium of high performance computing centers
Champagne, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.
1/01/18 → 31/12/22
Project: Research
Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform