Spectroscopic characterization (IR and NMR), structural investigation, DFT study, and Hirshfeld surface analysis of two zinc(II) 2-acetylthiophenyl-thiosemicarbazone complexes

Yuksel B.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1229, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1229
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molstruc.2020.129617
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: Thiosemicarbazones, Crystal structure, DFT calculations, Hirshfeld surface analysis
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

Zinc(II) complexes with 5-chloro-2-acetylthiophen-4-methyl-3-thiosemicarbazone and 5-methyl-2-acetylthiophen-4-methyl-3-thiosemicarbazone ligands were characterized by FT-IR, H-1 NMR, single-crystal X-ray diffraction and Hirshfeld surface analysis. In both complexes, metal centers are four-coordinated in a distorted tetrahedral configuration by two sulphur atoms from two thiosemicarbazone ligands and two Cl anions. In the crystal packing of two compounds, intermolecular interactions generate cyclic symmetry-related dimeric structures but different supramolecular arrangement. Also, intramolecular hydrogen bondings were found for both complexes. The Hirshfeld surface analysis and the 2D fingerprint plots indicate that the packing is dominated by Cl center dot center dot center dot H/H center dot center dot center dot Cl, S center dot center dot center dot H/ H center dot center dot center dot S, C center dot center dot center dot H/ H center dot center dot center dot C and H center dot center dot center dot H contacts. Study of X-ray diffraction, as well as spectroscopic analysis of each complex shows that the thiosemicarbazone ligand coordinated to Zinc ion appears as a thione tautomer. In addition, Density Functional Theory (DFT) B3LYP with 6-31G(d,p) method was applied to clarify the spectroscopic results. (C) 2020 Elsevier B.V. All rights reserved.