First structural evidence of biologically important dinegative ferulate ion: Synthesis, characterization, single crystal X-ray structure and DFT calculation of [Cu(en)2(H2O)2](fer)

Raj Pal Sharma, Santosh Kumar, Jitendra Kumar, Paloth Venugopalan, Thammarat Aree

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Copper(II) hydrogen ferulate was reacted with ethylenediamine (en) in methanol–water (4:1) mixture, yielding single crystals of complex [Cu(en)2(H2O)2](fer) (1), (where fer = ferulate dianion derived from ferulic acid = H2​fer by loss of two protons) which was unequivocally characterized by physicochemical and single crystal X-ray structural studies. Copper(II) metal center is octahedrally surrounded by two en and two water molecules in a trans-geometry while one ferulate dianion is present as discrete unit without being coordinated to metal center. Anionic layers of ferulate dianions are arranged in between cationic layers of [Cu(en)2(H2O)2]2+, forming a sandwich type of arrangement which is stabilized by interplay of N–H…O, O–H…O hydrogen bonds and electrostatic forces. Stabilizing effect of larger [Cu(en)2(H2O)2]2+cation induces the formation of naturally occurring and biologically important ferulate as dianionic species which is unprecedented, but also supported by DFT calculations.

Original languageEnglish
Pages (from-to)245-251
Number of pages7
JournalPolyhedron
Volume126
DOIs
StatePublished - 1 Jan 2017
Externally publishedYes

Keywords

  • Coordination chemistry
  • Copper(II)
  • Ferulate
  • UV–Vis spectroscopy
  • X-ray crystallography

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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