Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States-Possibility of Molecular Switch with Open-Shell Molecules

Molecules. 2019 May 21;24(10):1956. doi: 10.3390/molecules24101956.


The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green's functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling state showed a higher conductivity in comparison with an anti-ferromagnetic (AFM) coupling state. The present results suggest the potential of the complex as a molecular switch as well as a molecular wire.

Keywords: EMACs; density functional theory; elastic scattering Green’s function theory; electron conductivity; one-dimensional penta-nickel (II) complex.

MeSH terms

  • Coordination Complexes / chemistry*
  • Crystallography, X-Ray
  • Electric Conductivity
  • Electrons
  • Ligands
  • Magnets / chemistry*
  • Models, Molecular*
  • Models, Theoretical
  • Molecular Structure
  • Nickel / chemistry
  • Oligosaccharides / chemistry
  • Organometallic Compounds / chemistry*


  • Coordination Complexes
  • Ligands
  • Oligosaccharides
  • Organometallic Compounds
  • Nickel