5-Methyl-2-hydroxy-acetophenone-thiosemicarbazone and its nickel(II) complex: Crystallographic, spectroscopic (IR, NMR and UV) and DFT studies

Kilic-Cikla I., GÜVELİ Ş., Yavuz M., Bal-Demirci T., ÜLKÜSEVEN B.

POLYHEDRON, vol.105, pp.104-114, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 105
  • Publication Date: 2016
  • Doi Number: 10.1016/j.poly.2015.12.021
  • Journal Name: POLYHEDRON
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Index Chemicus (IC)
  • Page Numbers: pp.104-114
  • Keywords: Nickel(II) complex, X-ray diffraction, DFT calculations, IR and NMR spectroscopy, Electronic structure, DENSITY-FUNCTIONAL THEORY, EFFICIENT IMPLEMENTATION, EXCITATION-ENERGIES, SCHIFF-BASE, THIOSEMICARBAZONES, CRYSTAL, APPROXIMATION, MOLECULES, ONS
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

A new 5-methyl-2-hydroxy-acetophenone-thiosemicarbazone ligand (L) and its nickel(II) complex [Ni(L)(PPh3)] were synthesized. The crystal structure of free ligand and its complex has been determined by single crystal X-ray diffraction technique. In the complex, thiosemicarbazone ligand is coordinated to nickel through ONS mode. The structures were also characterized by elemental analysis, IR, H-1 NMR and UV-Vis. spectroscopies. In addition, the molecular geometries, vibrational frequencies and gauge independent atomic orbital (GIAO) H-1 NMR chemical shift values of the compounds in the ground state have been calculated using the density functional theory (B3LYP) method with 6-311G(d,p) basis set for C, H, N, O, P, S atoms and LANL2DZ basis set for Ni atom. Electronic transitions were calculated using the time-dependent density functional theory (TD-DFT) formalism and the experimental spectra of the compounds have been discussed. (C) 2015 Elsevier Ltd. All rights reserved.