dc.contributor.author | Sayin, Koray | |
dc.contributor.author | Kariper, Sultan Erkan | |
dc.contributor.author | Sayin, Tuba Alagoz | |
dc.contributor.author | Karakas, Duran | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:56:40Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:56:40Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2014.05.097 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/8097 | |
dc.description | WOS: 000340330900047 | en_US |
dc.description | PubMed ID: 24967540 | en_US |
dc.description.abstract | Seven zinc complexes, which are [ZnL1](2+), [ZnL2](2+), [ZnL3](2+), [ZnL4](2+), [ZnL5](2+), [ZnL6](2+) and [ZnL7](2+), are studied as theoretically. Structural parameters, vibration frequencies, electronic absorption spectra and H-1 and C-13 NMR spectra are obtained for Zn(II) complexes of macrocyclic penta and heptaaza Schiff-base ligand. Vibration spectra of Zn(II) complexes are studied by using Density Functional Theory (DFT) calculations at the B3LYP/LANL2DZ. The UV-VIS and NMR spectra of the zinc complexes are obtained by using Time Dependent-Density Functional Theory (TD-DFT) method and Giao method, respectively. The agreements are found between experimental data of [ZnL5](2+), [ZnL6](2+) and [ZnL7](2+) complex ions and their calculated results. The geometries of complexes are found as distorted pentagonal planar for [ZnL1](2+), [ZnL2](2+) and [ZnL3](2+) complex ions, distorted tetrahedral for [ZnL4](2+) complex ion and distorted pentagonal bipyramidal for [ZnL5](2+), [ZnL6](2+) and [ZnL7](2+) complex ions. Ranking of biological activity is determined by using quantum chemical parameters and this ranking is found as: [ZnL7](2+) > [ZnL6](2+) > [ZnL5](2+) [ZnL3](2+) > [ZnL2](2+) > [ZnL1](2+). (C) 2014 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Cumhuriyet University [F-372] | en_US |
dc.description.sponsorship | We are grateful the office of scientific research projects of Cumhuriyet University (Project No.: F-372) for financial supports. This research is made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
dc.relation.isversionof | 10.1016/j.saa.2014.05.097 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Zn(II) complexes | en_US |
dc.subject | Macrocyclic Schiff-base ligand | en_US |
dc.subject | Spectroscopic studies | en_US |
dc.subject | DFT studies | en_US |
dc.title | Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand | en_US |
dc.type | article | en_US |
dc.relation.journal | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | en_US |
dc.contributor.department | [Sayin, Koray -- Kariper, Sultan Erkan -- Sayin, Tuba Alagoz -- Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 133 | en_US |
dc.identifier.endpage | 356 | en_US |
dc.identifier.startpage | 348 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |