Electronic structures and magnetic properties of copper(II) complexes with axially coordinated nitronyl nitroxide radicals

Naoki Matsuoka, Naoki Yoshioka

研究成果: Article

4 引用 (Scopus)

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Electronic structures and magnetic properties of Cu(II) complexes with axially coordinated nitronyl nitroxide radicals are discussed on the basis of computational study using density functional theory (DFT) calculation. The tendency of the effective exchange integrals J is examined by changing the position of the nitronyl nitroxide moiety. The spin density distributions for these complexes are also estimated in order to understand the mechanism of the ferromagnetic interaction. The relationship between the geometrical parameters and the magnetic interaction indicates the delocalization of the unpaired electron from the π* orbital of the nitronyl nitroxide group to the 3dz2 atomic orbital of the Cu(II) ion. On the other hand, there is practically no dependence of the overlap between the 3dx2 - y2 atomic orbital of the Cu(II) ion and the π* orbital of the nitronyl nitroxide group on the magnitude of the ferromagnetic coupling. It is revealed that the delocalization mechanism is important for the ferromagnetic properties in Cu(II) complexes with axially coordinated nitronyl nitroxide radicals.

元の言語English
ページ(範囲)1875-1879
ページ数5
ジャーナルPolyhedron
28
発行部数9-10
DOI
出版物ステータスPublished - 2009 6 22

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Electronic structure
Copper
Magnetic properties
Ions
electronic structure
magnetic properties
orbitals
copper
Density functional theory
Electrons
density distribution
ions
tendencies
interactions
density functional theory
nitroxyl
electrons

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Materials Chemistry
  • Physical and Theoretical Chemistry

これを引用

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title = "Electronic structures and magnetic properties of copper(II) complexes with axially coordinated nitronyl nitroxide radicals",
abstract = "Electronic structures and magnetic properties of Cu(II) complexes with axially coordinated nitronyl nitroxide radicals are discussed on the basis of computational study using density functional theory (DFT) calculation. The tendency of the effective exchange integrals J is examined by changing the position of the nitronyl nitroxide moiety. The spin density distributions for these complexes are also estimated in order to understand the mechanism of the ferromagnetic interaction. The relationship between the geometrical parameters and the magnetic interaction indicates the delocalization of the unpaired electron from the π* orbital of the nitronyl nitroxide group to the 3dz2 atomic orbital of the Cu(II) ion. On the other hand, there is practically no dependence of the overlap between the 3dx2 - y2 atomic orbital of the Cu(II) ion and the π* orbital of the nitronyl nitroxide group on the magnitude of the ferromagnetic coupling. It is revealed that the delocalization mechanism is important for the ferromagnetic properties in Cu(II) complexes with axially coordinated nitronyl nitroxide radicals.",
keywords = "Copper complex, DFT calculation, Magneto-structural correlation, Molecule-based magnetism, Nitronyl nitroxide",
author = "Naoki Matsuoka and Naoki Yoshioka",
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TY - JOUR

T1 - Electronic structures and magnetic properties of copper(II) complexes with axially coordinated nitronyl nitroxide radicals

AU - Matsuoka, Naoki

AU - Yoshioka, Naoki

PY - 2009/6/22

Y1 - 2009/6/22

N2 - Electronic structures and magnetic properties of Cu(II) complexes with axially coordinated nitronyl nitroxide radicals are discussed on the basis of computational study using density functional theory (DFT) calculation. The tendency of the effective exchange integrals J is examined by changing the position of the nitronyl nitroxide moiety. The spin density distributions for these complexes are also estimated in order to understand the mechanism of the ferromagnetic interaction. The relationship between the geometrical parameters and the magnetic interaction indicates the delocalization of the unpaired electron from the π* orbital of the nitronyl nitroxide group to the 3dz2 atomic orbital of the Cu(II) ion. On the other hand, there is practically no dependence of the overlap between the 3dx2 - y2 atomic orbital of the Cu(II) ion and the π* orbital of the nitronyl nitroxide group on the magnitude of the ferromagnetic coupling. It is revealed that the delocalization mechanism is important for the ferromagnetic properties in Cu(II) complexes with axially coordinated nitronyl nitroxide radicals.

AB - Electronic structures and magnetic properties of Cu(II) complexes with axially coordinated nitronyl nitroxide radicals are discussed on the basis of computational study using density functional theory (DFT) calculation. The tendency of the effective exchange integrals J is examined by changing the position of the nitronyl nitroxide moiety. The spin density distributions for these complexes are also estimated in order to understand the mechanism of the ferromagnetic interaction. The relationship between the geometrical parameters and the magnetic interaction indicates the delocalization of the unpaired electron from the π* orbital of the nitronyl nitroxide group to the 3dz2 atomic orbital of the Cu(II) ion. On the other hand, there is practically no dependence of the overlap between the 3dx2 - y2 atomic orbital of the Cu(II) ion and the π* orbital of the nitronyl nitroxide group on the magnitude of the ferromagnetic coupling. It is revealed that the delocalization mechanism is important for the ferromagnetic properties in Cu(II) complexes with axially coordinated nitronyl nitroxide radicals.

KW - Copper complex

KW - DFT calculation

KW - Magneto-structural correlation

KW - Molecule-based magnetism

KW - Nitronyl nitroxide

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