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Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine

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dc.contributor.author Topal, Tufan
dc.date.accessioned 2023-01-09T21:09:56Z
dc.date.available 2023-01-09T21:09:56Z
dc.date.issued 2022
dc.identifier.issn 2147-1762
dc.identifier.uri https://doi.org/10.35378/gujs.838992
dc.identifier.uri https://search.trdizin.gov.tr/yayin/detay/1138283
dc.identifier.uri http://acikerisim.pau.edu.tr:8080/xmlui/handle/11499/46205
dc.description.abstract 3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, H-1 and C-13-NMR, UV-Vis, elemental analysis, FT-Raman and FT-IR. All theoretical calculations and optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated and scaled data of the molecule were compared with the observed FT-Raman and FT-IR spectroscopic data. The theoretical chemical shifts of the HL were performed in chloroform by using the same level with the GIAO method. The UV-Vis analyses of the HL were carried out at three different concentrations in chloroform and ethanol solvents and between 240-440 nm; the calculations of UV-Vis spectra analyses were performed via the TD-DFT method. The charge transfer and hyperconjugative and conjugative interactions were analyzed using the NBO analysis. Furthermore, frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) were also measured using the same method. This work provides a comprehensive electronic properties, vibration analysis and structural information of the title compund. en_US
dc.language.iso en en_US
dc.publisher Gazi Univ en_US
dc.relation.ispartof Gazi University Journal Of Science en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.subject DFT calculations en_US
dc.subject Gaussian 09W en_US
dc.subject FT-Raman en_US
dc.subject Hydrazone en_US
dc.subject Pyridine en_US
dc.subject Density-Functional Theory en_US
dc.subject Ft-Raman en_US
dc.subject Molecular Docking en_US
dc.subject Dft Calculations en_US
dc.subject Ab-Initio en_US
dc.subject Ir en_US
dc.subject Pyridine en_US
dc.subject Spectra en_US
dc.subject Nmr en_US
dc.subject Uv en_US
dc.title Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine en_US
dc.type Article en_US
dc.identifier.volume 35 en_US
dc.identifier.issue 2 en_US
dc.identifier.startpage 404 en_US
dc.identifier.endpage 419 en_US
dc.authorid topal, tufan/0000-0001-6550-4662
dc.identifier.doi 10.35378/gujs.838992
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.authorscopusid 56088677200
dc.department-temp [Topal, Tufan] Pamukkale Univ, Dept Chem, TR-20020 Denizli, Turkey en_US
dc.identifier.scopus 2-s2.0-85136374886 en_US
dc.identifier.trdizinid 1138283 en_US
dc.identifier.wos WOS:000821361100006 en_US

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