A dithiocarbazate N,S Schiff base ligand with a long alkyl chain: Synthesis, characterization, DFT study and antimicrobial activity of its Ni(II) complex

Mst Sabina Begum*, Dipto Das, Ennio Zangrando, Shofiur Rahman, Abdullah Alodhayb, Mst Khurshida Begum, Chan Miya Sheikh, Ryuta Miyatake, Md Belayet Hossain Howlader, Md Rabiul Karim, Md Belal Chowdhury

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

The N,S bidentate ligand S-hexyl-β-N-(4-nitrobenzylidene)dithiocarbazate (HL), obtained by condensation of S-hexyldithiocarbazate with 4-nitrobenzaldehyde, has been used to synthesize the nickel(II) complex, NiL2. The ligand and complex were characterized by physicochemical techniques and the nickel species also by single crystal X-ray diffraction. The metal is four-coordinated with trans configuration of the Schiff bases that chelate the metal in the deprotonated monoanionic form. When compared to the free ligand, the metal complex exhibits a considerable increase in fluorescence intensity. Hirshfeld surface analysis and quantum chemical density functional theory (DFT) calculations were conducted to evaluate the non-covalent interactions of the complex NiL2. The antibacterial activity of free ligand HL and the complex was evaluated in vitro against pathogenic gram-negative bacteria, Escherichia coli and Klebsiella pneumonia. The test showed that neither the HL alone nor the complex were found to exhibit any activity against the tested organisms.

Original languageEnglish
Article number134808
JournalJournal of Molecular Structure
Volume1277
DOIs
StatePublished - 2023/04/05

Keywords

  • Antibacterial activity
  • Crystal structure
  • Density functional theory (DFT)
  • Dithiocarbazate ligand
  • Hirshfeld surface analysis

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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