Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate

• Autor(a) principal: Silva, Pedro S. Pereira
• Data de Publicação: 2014
• Outros Autores: Ouazzani, Hasnaa El, Pranaitis, Mindaugas, Silva, Manuela Ramos, Arranja, Cláudia T., Sobral, Abílio J. F. N., Sahraoui, Bouchta, Paixão, José A.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/27120; https://doi.org/10.1016/j.chemphys.2013.11.001
• topic: Single crystal X-ray diffraction; Nonlinear optics; Maker fringes; SHG; THG; Ab initio calculations; DFT; MP2; Local field corrections; ESP-derived charges

A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ(3) obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental.