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.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.uri |
http://hdl.handle.net/11616/85207 |
|
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.language.iso |
eng |
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 |
dc.relation.ispartof |
International Journal of Pure and Applied Sciences |
en_US |
dc.department |
İnönü Üniversitesi |
en_US |