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

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• 作者：Pedro S. Pereira Silva ; Hasnaa El Ouazzani ; Mindaugas Pranaitis ; Manuela Ramos Silva ; Cl谩udia T. Arranja ; Abilio J.F.N. Sobral ; Bouchta Sahraoui ; Jos茅 A. Paix茫o
• 关键词：Single crystal X-ray diffraction ; Nonlinear optics ; Maker fringes ; SHG ; THG ; Ab initio calculations ; DFT ; MP2 ; Local field corrections ; ESP-derived charges
• 刊名：Chemical Physics
• 出版年：15 January, 2014
• 年：2014
• 卷：428
• 期：Complete
• 页码：67-74
• 全文大小：861 K

文摘

A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (trong class="boldFont">Itrong>), 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 M酶ller-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 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.