期刊
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
卷 388, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jphotochem.2019.112147
关键词
Pyrazoline; Second harmonic generation; First hyperpolarizability; Hartree-Fock; Density functional theory
资金
- CNPQ (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico)
- FAPITEC/SE (Fundacao de Apoio a Pesquisa e a Inovacao Tecnologica do Estado de Sergipe)
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES) -Brazil [001]
- National Institute of Photonics (INCT de Fotonica), MCTI/CNPq/FACEPE [465763/2014-6]
In this work, we investigate theoretically and experimentally second harmonic generation (SHG) in three pyrazoline compounds, being two derivatives of dibenzylideneacetone (DBA) (C23H20N2 and C25H24N2O2) and one derivative of chalcone (C21H18N2). The compounds were synthesized after two steps employing a Claisen-Schmidt condensation followed by an addition-elimination reaction with phenylhydrazine. All compounds were characterized using NMR, FT-IR, UV-Vis, and XRD. We calculated the first-order hyperpolarizabilities of these molecules using program packages based on the time-dependent Hartree-Fock (TDHF) and density functional theory (DFT). SHG was characterized by Kurtz and Perry's powder method. We observed that these organic crystals present SHG efficiencies up to 5 times larger than the KDP, and we associated these values to their molecular structure and crystalline arrangements. The values obtained experimentally and theoretically evidence that these compounds have good potential for application in electronic devices based on second-order nonlinear responses.
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