A Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic Activities

ÇETİN, AHMETADİGUZEL, RagipAKTAN, EbruEVREN, Enes2022-10-262022-10-262020ADİGUZEL 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.7899142149-0910https://doi.org/10.29132/ijpas.789914https://hdl.handle.net/11616/85207https://search.trdizin.gov.tr/yayin/detay/461388Öz: 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.eninfo:eu-repo/semantics/openAccessA Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic ActivitiesArticle6220020710.29132/ijpas.789914461388