dc.contributor.author | Sayin, Koray | |
dc.contributor.author | Kurtoglu, Nurcan | |
dc.contributor.author | Kose, Muhammet | |
dc.contributor.author | Karakas, Duran | |
dc.contributor.author | Kurtoglu, Mukerrem | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:44:46Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:44:46Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | 1872-8014 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2016.04.097 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7164 | |
dc.description | WOS: 000378360000049 | en_US |
dc.description.abstract | A new azo-chromophore group containing a hydrazine-Schiff base compound, 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol, was synthesized and structurally characterized by single crystal X-ray diffraction study. The compound was found to crystallise in orthorhombic crystal system with Pca2(1) space group. In the structure, the molecule exhibits a phenol-imine intramolecular hydrogen bond and the -NH2 group also involves in intermolecular hydrogen bonding with one of the nitrogen atom of the azo group (-N=N-) forming a 1D zigzag chain. Computational studies were performed on the titled compound and its tautomers. As computationally, this compound and its tautomers were optimized by using M062X/6-311G(d,p) level. According to thermodynamic parameters, the most stable tautomer was found to be azo-enol form. This result was then taken into account and spectral studies, which are IR, UV-Vis and NMR spectra, of this compound were performed and examined in detail. All calculations were performed at gas phase (epsilon = 1.000), 2-propanol (epsilon = 19.264), 1,2-ethanediol (epsilon = 40.245), water (epsilon = 78.355), formamide (epsilon = 108.940) and N-methylformamide-mixture (epsilon = 181.560). (C) 2016 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Kahramanmaras Sutcu Imam University, Kahramanmaras, Turkey [2015/1-1 YLS] | en_US |
dc.description.sponsorship | The authors thank to Kahramanmaras Sutcu Imam University for financial support (project no: 2015/1-1 YLS), Kahramanmaras, Turkey. The numerical calculations reported in this paper are performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2016.04.097 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Azo-Schiff base | en_US |
dc.subject | Structure | en_US |
dc.subject | Computational study | en_US |
dc.subject | M062X method | en_US |
dc.subject | Solvent effect | en_US |
dc.subject | Chemical reactivity | en_US |
dc.title | Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
dc.contributor.department | [Sayin, Koray -- Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Kurtoglu, Nurcan] Kahramanmaras Sutcu Imam Univ, Dept Text Engn, TR-46050 Kahramanmaras, Turkey -- [Kose, Muhammet -- Kurtoglu, Mukerrem] Kahramanmaras Sutcu Imam Univ, Dept Chem, TR-46050 Kahramanmaras, Turkey | en_US |
dc.contributor.authorID | Kose, Muhammet -- 0000-0002-4597-0858 | en_US |
dc.identifier.volume | 1119 | en_US |
dc.identifier.endpage | 422 | en_US |
dc.identifier.startpage | 413 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |