Spectral, thermal and DFT studies of novel nickel(II) complexes of 2-benzoylpyridine-N-4-methyl-3-thiosemicarbazone: Crystal structure of a square planar azido-nickel(II) complex

Jayakumar K., Seena E. B., Kurup M. R. P., Kayac S., SERDAROĞLU G., Suresh E., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1253, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1253
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molstruc.2021.132257
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: 2-Benzoylpyridine, Thiosemicarbazone, Nickel(II) complex, Square planar, X-ray crystallography, NBO analysis, SET MODEL CHEMISTRY, COPPER(II) COMPLEXES, N(4)-SUBSTITUTED THIOSEMICARBAZONES, DI-2-PYRIDYL KETONE, EXCITATION-ENERGIES, NI(II) COMPLEXES, LATTICE ENERGIES, SCHIFF-BASES, SALICYLALDEHYDE, POLARIZABILITY
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Novel six Ni(II) complexes of an NNS donor 2-benzoylpyridine-N-4-methyl-3-thiosemicarbazone(HL) are synthesized and characterized. Various physicochemical techniques are applied for the study of the co-ordination behavior of the thiosemicarbazone to the nickel center. In all the complexes, thiosemicarbazone is coordinated in the thiolate form. A four coordinated Ni(II) complex [NiLN3] is crystallized and its molecular and crystal structures are determined by single-crystal X-ray crystallography. Single-crystal XRD reveals that the complex got crystallized in the monoclinic space group P2(1)/n and nickel(II) has a square planar environment. Intramolecular hydrogen bonding interactions make the complex more rigid and in the crystal lattice, the intermolecular hydrogen bonding interactions generate a supramolecular 1 D chain. The chemical reactivity behavior of the HL and six Ni(II) complexes was evaluated with the CAM-B3LYP quantum chemical calculations. The validity of electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principle in the study is discussed. (C) 2021 Elsevier B.V. All rights reserved.