A novel ligand transfer reaction: transferring an N-3-donor amine ligand from Ni(II) to Cu(II)-structural, spectral, theoretical, and docking studies

Zahra Mardani*, Sima Dorjani, Keyvan Moeini, Majid Darroudi, Cameron Carpenter-Warren, Alexandra M. Z. Slawin, J. Derek Woollins

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Two complexes of N1-(2-aminoethyl)propane-1,3-diamine (AEPD), [Ni(AEPD)2](NO3)2 (1) and [Cu2(μ-Cl)2(AEPD)2](NO3)2·2H2O (2), are prepared and identified by elemental analysis, Fourier transform infrared spectroscopy and UV–Vis spectroscopy, and single-crystal X-ray diffraction (for 2). Spectral and structural data reveal that the AEPD ligand transfers from nickel to copper in the reaction between 1 and copper chloride. All coordination modes of the AEPD-based ligands are studied by analysis of the Cambridge Structural Database. The nickel atom in 1 has octahedral geometry (NiN6) while X-ray structure analysis revealed that the copper atom in the binuclear structure of 2 has an elongated square-pyramidal geometry with a CuN3OCl2 environment. In the crystal network of 2, water molecules and cationic complex units along with the nitrate ions form different hydrogen bond motifs. The thermodynamic stability of the compounds and their charge distribution patterns is studied by density functional theory and natural bond orbital analysis. The ability of AEPD and its complexes to interact with 10 selected biomacromolecules is investigated by docking calculations.

Original languageEnglish
Pages (from-to)330-339
Number of pages10
JournalJournal of Chemical Research
Volume43
Issue number9-10
Early online date19 Jul 2019
DOIs
Publication statusPublished - 1 Sept 2019

Keywords

  • Copper
  • Density functional theory calculations
  • Docking studies
  • Ligand transfer
  • Nickel

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