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A Computational Study on Some Pyridine-Substituted-Bis-1,2,4-Triazole Derivatives and Investigation of Their Catalytic ActivitiesÇetın, AhmetAdiguzel, RagipAktan, EbruEvren, EnesKimya, UygulamalıKimya, OrganikFizikokimyaIn 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.2020Articlehttps://rdlopen.rawdatalibrary.net/r/munzur/6722https://doi.org/10.29132/ijpas.7899142149-0910enInternational Journal of Pure and Applied Sciencesinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://munzur-rdlopen.rawdatalibrary.net/tr/items/munzur/6722