SYNTHESIS, CRYSTAL STRUCTURE, AND DFT STUDIES OF A NEW PHENOXO-BRIDGED DINUCLEAR ZINC(II) SCHIFF BASE COMPLEX WITH TWO DIFFERENT GEOMETRIES

S. Thakurta*, M. Maiti, G. M. Rosair, A. A. Tsaturyan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Abstract: A new dinuclear Zn(II) complex Zn2L(H2O)(NCS)2 (1) is synthesized by the reaction of the tetradentate Schiff base ligand N,N′-bis(5-bromosalicylidene)-1,3-diaminopropane (H2L) with Zn(OAc)2·2H2O in the presence of sodium thiocyanate. The ligand and complex 1 are characterized by microanalytical and spectroscopic techniques. The structure of the complex is established by single crystal X-ray diffraction studies. In the phenoxo-bridged zinc complex, one Zn atom is five-coordinated in a square-pyramidal geometry while another is four-coordinated in a tetrahedral geometry. To gain insight into the structural features of complex 1, DFT studies are performed. The calculations reveal a strong effect of the intermolecular interaction, namely the π–π stacking interaction, on the geometry of the complex.

Original languageEnglish
Pages (from-to)9-18
Number of pages10
JournalJournal of Structural Chemistry
Volume63
Issue number1
DOIs
Publication statusPublished - Jan 2022

Keywords

  • crystal structure
  • DFT
  • dinuclear
  • Schiff base
  • zinc(II)

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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