Add time:07/12/2019         Source:sciencedirect.com

In the present study, we use a dual approach comprising of experimental and computational techniques to report the syntheses, characterizations (1H NMR, 13C NMR, FT-IR, UV–visible spectroscopy and X-ray structure determination) and theoretically evaluated the third order NLO response properties of the new organic compounds; 1-((E)-(2-methoxy-4-nitrophenylimino)methyl)naphthalen-2-ol hydrate (HL1), (E)-N-(ethoxy(2,3-dichlorophenyl)methyl))-2-methoxy-4-nitrobenzenamine(L2) and copper(II) complex [Cu(L3)(py)] of (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)benzohydrazide(H2L3). The HL1 and L2 were crystallized in the triclinic system of the space group P-1 with two molecules in the unit cell, whereas complex [Cu(L3)(py)] was crystallized in the monoclinic system in the space groups P21/c with eight molecules in the unit cell. The thermal properties (DSC and TG-DTG analysis) of these compounds were also investigated. State of the art quantum computational methods are performed at molecular and bulk levels to get structure-property relationships from molecule to materials. For HL1, L2 and complex [Cu(L3)(py)], their isotropic (anisotropic) values are found to be 55.46 × 10−24 esu (71.69 × 10−24 esu), 44.67 × 10−24 esu (26.92 × 10−24 esu) and 60.73 × 10−24 esu (69.71 × 10−24 esu), respectively. The differences in isotropic and anisotropic values are 16.23 × 10−24 esu, 17.75 × 10−24 esu and 9.00 × 10−24 esu, respectively. The NLO response properties including third-order polarizability (γ) are calculated using density functional theory (DFT) methods. The calculated γ amplitudes for the synthesized HL1, L2 and complex [Cu(L3)(py)] are found to be 801.54 × 10−36, 77.81 × 10−36 and 311.17 × 10−36 esu, respectively. These γ amplitudes of HL1, L2 and complex [Cu(L3)(py)] are about 44, 4 and 17 times larger than that of standard para-nitroaniline (PNA, a prototype NLO molecule), respectively, which show the potential of these compounds as efficient NLO materials. Their electronic parameters and NLO properties were also evaluated using TD-DFT calculations. The HL1, L2 and complex [Cu(L3)(py)] showed maximum absorptions with oscillator strengths of 0.749, 0.393 and 0.368 at 2.751 3.476 and 3.214 eV, respectively.

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