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

Abstract

Experimental and Theoretical Studies of the Second-and Third-Order NLO Properties of a semi-organic compound: 6-Aminoquinolinium Iodide Monohydrate, Chemical Physics (2013), doi: http:// dx.doi.org/10. 1016/j.chemphys.2013.11.001 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. AbstractA 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 χobtained 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.

First-principles study of nitrogen-doped nanographene as an efficient charge transport and nonlinear optical material

“…For instance, several organic classes have perhaps shown a very good potential to use them as efficient light emitting diodes, semiconducting materials and as NLO materials. [11][12][13] Since the rise of graphene as a thin honeycomb with hexagonal lattice made up of all carbon atoms in 2007, 14 this has not only dominated over the organic class of materials for their efficient electro-optical and NLO properties but also competed inorganic class of materials for their signicant mechanical strength and thermal stability. 15,16 Graphenes put a signicant scientic interest among the scientists to explore their potential for effective optical and NLO applications.…”

[o‐C5H4NHOH]2[I7O18(OH)]⋅3 H2O: An Organic–Inorganic Hybrid SHG Material Featuring an [I7O18(OH)] Branched Polyiodate Chain

“…Zuschriften acceptor groups causes a splitting of the intense shorter wavelength band. [35] The experimental band gap of I is 3.90 eV, which is much wider than those of the other organicinorganic hybrid iodates reported, for example 3.77 eV for (p-C 5 H 4 NHOH)(IO 3 ). [31,36] Moreover, its band gap is also larger than many of inorganic iodates such as CsVO 2 F(IO 3 ) (2.39 eV) [37] and Nb 2 O 3 (IO 3 ) 2 (SO 4 ) (3.25 eV).…”

Modeling of the electronic, optoelectronics, photonic and thermodynamics properties of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene molecule

“…Theoretical determination of hyperpolarizability of a molecule is quite useful both in understanding the relationship between the molecular structure and nonlinear optical properties. Molecules with large hyperpolarizability value have the potential to produce second-order optical effects much larger than those obtainable with inorganic materials and hyperpolarizability is a measure of the nonlinear optical activity of a molecule [1,11,41]. Table 4 shows the diagonal hyperpolarizability and the first molecular hyperpolarizability (β molec ) of 1,4-bis(3-carboxyl-3-oxo-prop-1-enyl) benzene acid.…”

“…Organic molecules are good materials for nonlinear devices as they are chemically flexible, and they show large and fast nonlinear optical response [24,41] as a result of which their optical and electronic properties can be studied. A number of organic and organometallic molecular systems have been studied for predicting nonlinearity [15,27].…”