dc.contributor.author | Eren, Tugba | |
dc.contributor.author | Kose, Muhammet | |
dc.contributor.author | Sayin, Koray | |
dc.contributor.author | McKee, Vickie | |
dc.contributor.author | Kurtoglu, Mukerrem | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:57:15Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:57:15Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | 1872-8014 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2014.02.052 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/8260 | |
dc.description | WOS: 000335806200025 | en_US |
dc.description.abstract | A novel azo-salicylaldeyde, 2-hydroxy-5-{(E)-[4-(propan-2-yl)phenyl]diazenyl} benzaldehyde and its Ni(II) chelate were obtained and characterized by analytical and spectral techniques. Molecular structure of the azo chromophore containing azo-aldehyde was determined by single crystal X-ray crystallography. X-ray data show that the compound crystallizes in the orthorhombic, Pbca space group with unit cell parameters a = 11.2706(9), b = 8.3993(7), c = 28.667(2) angstrom, V= 2713.7(4) angstrom(3) and Z = 8. There is a strong phenol-aldehyde (OH center dot center dot center dot O) hydrogen bond forming a S(6) hydrogen bonding motif in the structure. There is also a weaker inter-molecular phenol-aldeyhde (OH center dot center dot center dot O) hydrogen bonding resulting in a dimeric structure and generating a D-2(2)(4) hydrogen bonding motif. Hydrogen bonded dimers are linked by pi-pi interactions within the structure. The azo-aldehyde ligand behaved as bidentate, coordinating through the nitrogen atom of the azomethine group and or oxygen atom of phenolic hydroxyl group. Additionally, optimized structures of the three possible tautomers of the compound were obtained using B3LYP method with 6-311++G(d,p), 6-31G and 3-21G basis sets in the gas phase. B3LYP/6-311++G(d,p) level is found to be the best level for calculation. The electronic spectra of the compounds in the 200-800 nm range were obtained in three organic solvents. (C) 2014 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Research Found of Kahramanmaras Sutcu Imam University [2011/8-5 YLS] | en_US |
dc.description.sponsorship | The authors thank to Research Found of Kahramanmaras Sutcu Imam University for financial support (Project No.: 2011/8-5 YLS). The authors are grateful to the Department of Chemistry, Loughborough University for providing X-ray laboratory for data collection. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2014.02.052 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Azo-aldehyde | en_US |
dc.subject | Ni(II) chelate | en_US |
dc.subject | X-ray diffraction | en_US |
dc.subject | Solvent effect | en_US |
dc.subject | pi-pi Interactions | en_US |
dc.subject | Quantum chemical studies | en_US |
dc.title | A novel azo-aldehyde and its Ni(II) chelate; synthesis, characterization, crystal structure and computational studies of 2-hydroxy-5-{(E)-[4-(propan-2-yl)phenyl]diazenyl}benzaldehyde | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
dc.contributor.department | [Eren, Tugba -- Kose, Muhammet -- Kurtoglu, Mukerrem] Kahramanmaras Sutcu Imam Univ, Dept Chem, TR-46050 Kahramanmaras, Turkey -- [Sayin, Koray] Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkey -- [McKee, Vickie] Univ Loughborough, Dept Chem, Loughborough LE11 3TU, Leics, England | en_US |
dc.contributor.authorID | Kose, Muhammet -- 0000-0002-4597-0858; McKee, Vickie -- 0000-0002-7780-5814 | en_US |
dc.identifier.volume | 1065 | en_US |
dc.identifier.endpage | 198 | en_US |
dc.identifier.startpage | 191 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |