dc.contributor.author | Sen P. | |
dc.contributor.author | Kansız S. | |
dc.contributor.author | Dege N. | |
dc.date.accessioned | 2020-06-21T09:05:38Z | |
dc.date.available | 2020-06-21T09:05:38Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 2149-0120 | |
dc.identifier.uri | https://doi.org/10.18596/jotcsa.483143 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12712/2363 | |
dc.description.abstract | Schiff bases have been used in biological processes and as chelating agents for several decades. In this work, a Schiff base compound was obtained with the condensation of o-phenylenediamine and an aromatic aldehyde. The structures were confirmed by spectroscopic methods. The molecular structure of the compound was also confirmed using X-ray single-crystal data. And also we made the parameters calculate theoretically the DFT-B3LYP method. For C30H36N2O2 compound, HOMO-LUMO and MEP surface were composed by making use of C30H36N2O2. The theoretical results are in a good concurrence with the empirical values. To analyze interactions existing in crystal packing, 2D fingerprint plots and Hirshfeld surface analyses were performed, signifying that the contributions are H???H (71.2%), H???C/C???H (18.7%) and C???C (4.8%) contacts. © 2019, Turkish Chemical Society. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Turkish Chemical Society | en_US |
dc.relation.isversionof | 10.18596/jotcsa.483143 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Crystal structure | en_US |
dc.subject | DFT | en_US |
dc.subject | FT-IR | en_US |
dc.subject | Hirshfeld surface | en_US |
dc.subject | HOMO-LUMO | en_US |
dc.subject | MEP | en_US |
dc.subject | NMR | en_US |
dc.subject | Schiff base | en_US |
dc.subject | Synthesis | en_US |
dc.subject | Theoretical calculation | en_US |
dc.title | Synthesis, molecular structure, hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol) | en_US |
dc.type | article | en_US |
dc.contributor.department | OMÜ | en_US |
dc.identifier.volume | 6 | en_US |
dc.identifier.issue | 2 | en_US |
dc.identifier.startpage | 189 | en_US |
dc.identifier.endpage | 200 | en_US |
dc.relation.journal | Journal of the Turkish Chemical Society, Section A: Chemistry | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |