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Abstract
The linear and nonlinear optical properties of a series of arylvinyldiazine derivatives are investigated by means of quantum chemical first principles calculations. The UV/vis absorption spectra of the various derivatives, as well as the NLO properties previously characterized by means of EFISHG measurements, are well reproduced by the theoretical computations. The reported results provide complementary insights on the structure-properties relationships linking the nature of the chemical substituents and of the conjugated π-electron system that constitute the push-pull structure to the amplitude of the NLO responses.
Original language | English |
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Pages (from-to) | 256-260 |
Number of pages | 5 |
Journal | Dyes and pigments |
Volume | 110 |
DOIs | |
Publication status | Published - 1 Jan 2014 |
Keywords
- Arylvinyldiazines
- Dipolar and octupolar contributions
- Electron correlation effects
- HRS and EFISH
- Nonlinear optics
- Quantum chemical calculations
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Dive into the research topics of 'Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation'. Together they form a unique fingerprint.Projects
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform