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Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N '-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide

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dc.contributor.authors Boukabcha, N; Djafri, AA; Megrouss, Y; Tamer, O; Avci, D; Tuna, M; Dege, N; Chouaih, A; Atalay, Y; Djafri, A; Hamzaoui, E;
dc.date.accessioned 2020-01-20T08:02:42Z
dc.date.available 2020-01-20T08:02:42Z
dc.date.issued 2019
dc.identifier.citation Boukabcha, N; Djafri, AA; Megrouss, Y; Tamer, O; Avci, D; Tuna, M; Dege, N; Chouaih, A; Atalay, Y; Djafri, A; Hamzaoui, E; (2019). Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N '-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide. JOURNAL OF MOLECULAR STRUCTURE, 1194, 123-112
dc.identifier.issn 0022-2860
dc.identifier.uri https://hdl.handle.net/20.500.12619/32308
dc.identifier.uri https://doi.org/10.1016/j.molstruc.2019.05.074
dc.description.abstract New organic compound of (Z) -N'- (2, 4-dinitrobenzylidene) -2- (quinolin-8-yloxy) acetohydrazide (DBQA) was synthesized for the first time and its structural characterization was performed by single crystal X-ray diffraction method. The compound crystallizes in the triclinic system with space group P-1. The spectroscopic characterization was also performed by the applying of FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopies. In order to support experimental results, density functional theory (DFT) calculations have been performed using B3LYP functionnal with 6-311++G(d, p) basis set. All of the obtained theoretical results are in a perfect agreement with the experimental ones. Furthermore, nonlinear optical (NLO) behavior of DBQA has been investigated by determining of electric dipole moment (mu), polarizability (alpha) and hyperpolarizability (beta) using the same basis set. Finally, the molecular electrostatic potential (MEP) surface of DBQA molecule was simulated and discussed. (C) 2019 Elsevier B.V. All rights reserved.
dc.language English
dc.publisher ELSEVIER SCIENCE BV
dc.subject Chemistry
dc.title Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N '-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide
dc.type Article
dc.identifier.volume 1194
dc.identifier.startpage 112
dc.identifier.endpage 123
dc.contributor.department Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor Tamer, Ömer
dc.contributor.saüauthor Avcı, Davut
dc.contributor.saüauthor Tuna, Murat
dc.contributor.saüauthor Atalay, Yusuf
dc.relation.journal JOURNAL OF MOLECULAR STRUCTURE
dc.identifier.wos WOS:000471778600014
dc.identifier.doi 10.1016/j.molstruc.2019.05.074
dc.identifier.eissn 1872-8014
dc.contributor.author N. Boukabcha
dc.contributor.author A. A. Djafri
dc.contributor.author Y. Megrouss
dc.contributor.author Tamer, Ömer
dc.contributor.author Avcı, Davut
dc.contributor.author Tuna, Murat
dc.contributor.author N. Dege
dc.contributor.author A. Chouaih
dc.contributor.author Atalay, Yusuf
dc.contributor.author A. Djafri
dc.contributor.author E. Hamzaoui


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