Theoretical study of magnetic properties of oxovanadium(IV) complex self-assemblies with tetradentate Schiff base ligands

Naoki Matsuoka, Masanobu Tsuchimoto, Naoki Yoshioka

Research output: Contribution to journalArticle

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Abstract

The theoretical study of the magnetic properties of oxovanadium(IV) complex self-assemblies with tetradentate Schiff base ligands is discussed on the basis of DFT calculations. Large negative spin densities are found on the axial oxygens of the various oxovanadium(IV) complexes. The relationship between the effective exchange parameters Jab and the geometrical parameters for these complexes was studied by changing the position of the neighboring molecules for the purpose of clarifying the mechanism of the ferromagnetic coupling. The intermolecular ferromagnetic interaction of the oxovanadium(IV) complexes with tetradentate Schiff base ligands is significantly affected by the formation of polymeric octahedral structures in the solid state. The overlap between the 2p orbitals of the axial oxygen and the 3d orbitals of the adjacent vanadium is effective for the ferromagnetic coupling. On the other hand, the effect of overlap between the vanadium 3dxy orbitals is too small to lead to magnetic coupling. It was revealed that the intermolecular ferromagnetic interaction of the polynuclear oxovanadium(IV) complexes is significantly affected by the spin polarization on the axial oxygen.

Original languageEnglish
Pages (from-to)8465-8473
Number of pages9
JournalJournal of Physical Chemistry B
Volume115
Issue number26
DOIs
Publication statusPublished - 2011 Jul 7

Fingerprint

Schiff Bases
Self assembly
imines
self assembly
Magnetic properties
Ligands
magnetic properties
orbitals
Vanadium
vanadium
ligands
Oxygen
oxygen
Magnetic couplings
Spin polarization
Discrete Fourier transforms
interactions
solid state
Molecules
polarization

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Theoretical study of magnetic properties of oxovanadium(IV) complex self-assemblies with tetradentate Schiff base ligands. / Matsuoka, Naoki; Tsuchimoto, Masanobu; Yoshioka, Naoki.

In: Journal of Physical Chemistry B, Vol. 115, No. 26, 07.07.2011, p. 8465-8473.

Research output: Contribution to journalArticle

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