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Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach

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dc.contributor.authors Tamer, O; Arslan, BS; Avci, D; Nebioglu, M; Atalay, Y; Cosut, B;
dc.date.accessioned 2020-02-24T14:17:53Z
dc.date.available 2020-02-24T14:17:53Z
dc.date.issued 2016
dc.identifier.citation Tamer, O; Arslan, BS; Avci, D; Nebioglu, M; Atalay, Y; Cosut, B; (2016). Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach. JOURNAL OF MOLECULAR STRUCTURE, 1106, 97-89
dc.identifier.issn 0022-2860
dc.identifier.uri https://doi.org/10.1016/j.molstruc.2015.10.084
dc.identifier.uri https://hdl.handle.net/20.500.12619/45086
dc.description.abstract 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine (BPTBMPA) crystal was synthesized for the first time and its structural characterization was performed by X-ray diffraction method. 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 calculations have been performed. All of the obtained theoretical results are in a perfect agreement with the experimental ones. The negative HOMO and LUMO energies demonstrated that the molecular structure of BPTBMPA is stable. The small energy gap between the HOMO and LUMO is an indicator of intramolecular charge transfer which is responsible for nonlinear optical properties. Natural bond orbital analysis also indicates the presence of molecular charge transfer within BPTBMPA. Obtained chemical hardness parameter demonstrates that BPTBMPA has considerable electron donor groups. Finally, it has been showed that BPTBMPA exhibits considerable nonlinear optical properties. (C) 2015 Elsevier B.V. All rights reserved.
dc.language English
dc.publisher ELSEVIER SCIENCE BV
dc.subject Chemistry
dc.title Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach
dc.type Article
dc.identifier.volume 1106
dc.identifier.startpage 89
dc.identifier.endpage 97
dc.contributor.department Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor Tamer, Ömer
dc.contributor.saüauthor Avcı, Davut
dc.contributor.saüauthor Nebioğlu, Mehmet
dc.contributor.saüauthor Atalay, Yusuf
dc.relation.journal JOURNAL OF MOLECULAR STRUCTURE
dc.identifier.wos WOS:000367482700013
dc.identifier.doi 10.1016/j.molstruc.2015.10.084
dc.identifier.eissn 1872-8014
dc.contributor.author Tamer, Ömer
dc.contributor.author Baris Seckin Arslan
dc.contributor.author Avcı, Davut
dc.contributor.author Nebioğlu, Mehmet
dc.contributor.author Atalay, Yusuf
dc.contributor.author Bunyemin Cosut


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