A Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic Activities
| dc.contributor.author | ÇETİN, AHMET | |
| dc.contributor.author | ADİGUZEL, Ragip | |
| dc.contributor.author | AKTAN, Ebru | |
| dc.contributor.author | EVREN, Enes | |
| dc.date.accessioned | 2022-10-26T17:43:47Z | |
| dc.date.available | 2022-10-26T17:43:47Z | |
| dc.date.issued | 2020 | |
| dc.department | İnönü Üniversitesi | en_US |
| dc.description.abstract | Öz: In this work were specified catalytic activity of pyridine-substituted-bis-1,2,4-triazole (PBTT) derivative ligands 5,5?-(pyridine-2,5-diyl)bis(4-ethyl-4H-1,2,4-triazole-3-thiol) (L1) and 5,5?-(pyridine-2,5-diyl)bis(4-phenyl-4H-1,2,4-triazole-3-thiol) (L2) in biaryl synthesis in situ-reaction condition. Catalytic activities are determined in terms of conversion percentages to derivatives of biaryl of aryl bromides by GC-MS. The highest catalytic effect for L1 ligand was measured as 61% with 4-bromobenzaldehyde. Apart from catalytic activity studies, some structural properties of related ligands were discussed by computational methods. As a result, the ground state geometries, frontier molecular orbitals (FMOs) and also the maps of molecular electrostatic potential (MEP) of L1 and L2 ligands were obtained using DFT/B3LYP/6-31+G(d) calculations. Additionally, the global reactivity descriptors were reached using the FMOs calculations. | en_US |
| dc.identifier.citation | ADİGUZEL R, AKTAN E, EVREN E, ÇETİN A (2020). A Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic Activities. International Journal of Pure and Applied Sciences, 6(2), 200 - 207. 10.29132/ijpas.789914 | en_US |
| dc.identifier.doi | 10.29132/ijpas.789914 | en_US |
| dc.identifier.endpage | 207 | en_US |
| dc.identifier.issn | 2149-0910 | |
| dc.identifier.issue | 2 | en_US |
| dc.identifier.startpage | 200 | en_US |
| dc.identifier.trdizinid | 461388 | en_US |
| dc.identifier.uri | https://doi.org/10.29132/ijpas.789914 | |
| dc.identifier.uri | https://hdl.handle.net/11616/85207 | |
| dc.identifier.uri | https://search.trdizin.gov.tr/yayin/detay/461388 | |
| dc.identifier.volume | 6 | en_US |
| dc.indekslendigikaynak | TR-Dizin | en_US |
| dc.language.iso | en | en_US |
| dc.relation.ispartof | International Journal of Pure and Applied Sciences | en_US |
| dc.relation.publicationcategory | Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.title | A Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic Activities | en_US |
| dc.type | Article | en_US |
