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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.
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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