title: New acyclic 1,2,4-triazole-based Schiff base hydrazone: synthesis, characterization, spectrophotometric and computational studies.
abstract: A new 1,2,4-triazole-based Schiff base hydrazone with N, O, S donor set of atoms, H(4)L, has been prepared by condensation reaction of N,N'-bis(3-formyl-5-methylsalicylidene)ethane-1,2-diamine, H(2)L, with 4-amino-3-(4-pyridyl)-5-mercapto-1,2,4-triazole. The structure of H(4)L was characterized by using FT-IR, UV-Vis and (1)H NMR spectroscopic methods as well as elemental analysis data. The formation constants of copper(II), cadmium(II), mercury(II) and silver(I) complexes of H(4)L in DMSO were calculated using a hard model chemometrics method applying the spectrophotometric data. The protonation constants of H(4)L were also measured in DMSO-water (1:10) mixture. Furthermore, (1)H chemical shifts of H(4)L were studied by the gauge independent atomic orbital (GIAO) and continuous set of gauge transformations (CSGTs) methods at the level of density functional theory using B3LYP/6-311++G(*) basis sets in gas phase. The computed chemical shifts are in reasonably good agreement with the experimental data.
authors: Faculty of Science, Department of Chemistry, Arak University, Arak 38156-8-8349, Iran. h-khanmohammadi@araku.ac.ir
authors: Hamid
authors: H
authors: Khanmohammadi
authors: Malihe
authors: M
authors: Erfantalab
authors: Golamhassan
authors: G
authors: Azimi
mesh_terms: D006835:Hydrazones / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D012545:Schiff Bases / Q000138:chemical synthesis / Q000737:chemistry*; D013053:Spectrophotometry; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D006835:Hydrazones; D012545:Schiff Bases; D014230:Triazoles; C045575:1,2,4-triazole