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https://hdl.handle.net/10316/27120
Title: | Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate | Authors: | Silva, Pedro S. Pereira Ouazzani, Hasnaa El Pranaitis, Mindaugas Silva, Manuela Ramos Arranja, Cláudia T. Sobral, Abílio J. F. N. Sahraoui, Bouchta Paixão, José A. |
Keywords: | Single crystal X-ray diffraction; Nonlinear optics; Maker fringes; SHG; THG; Ab initio calculations; DFT; MP2; Local field corrections; ESP-derived charges | Issue Date: | 15-Jan-2014 | Publisher: | Elsevier | Citation: | SILVA, Pedro S. Pereira [et al.] - Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate. "Chemical Physics". ISSN 0301-0104. Vol. 428 (2014) p. 67-74 | Serial title, monograph or event: | Chemical Physics | Volume: | 428 | Abstract: | 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. | URI: | https://hdl.handle.net/10316/27120 | ISSN: | 0301-0104 | DOI: | 10.1016/j.chemphys.2013.11.001 | Rights: | openAccess |
Appears in Collections: | I&D CEMDRX - Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais FCTUC Química - Artigos em Revistas Internacionais |
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