dc.contributor.author | Sayin, Koray | |
dc.contributor.author | Karakas, Duran | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:48:31Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:48:31Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2015.02.086 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7815 | |
dc.description | WOS: 000352668100023 | en_US |
dc.description | PubMed ID: 25754394 | en_US |
dc.description.abstract | Quantum chemical calculations are performed on [MgO2Ti2(OPri)(6)] and [MgO2Ti2(OPri)(2)(L)(4)] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field CUFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, H-1 and C-13 NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated. (C) 2015 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.2015.02.086 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Heterobimetallic complexes | en_US |
dc.subject | DFT studies | en_US |
dc.subject | NLO properties | en_US |
dc.subject | MEP map | en_US |
dc.subject | Spectral studies | en_US |
dc.title | Structural, spectral, NLO and MEP analysis. of the [MgO2Ti2(OPri)(6)], [MgO2Ti2(OPri)(2)(acac)(4)] and [MgO2Ti2(OPri)(2)(bzac)(4)] by DFT method | 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] Cumhuriyet Univ, Inst Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 144 | en_US |
dc.identifier.endpage | 182 | en_US |
dc.identifier.startpage | 176 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |