Theoretical study on the magnetic interactions of active site in hemerythrin

Mitsuo Shoji, Tomohiro Hamamoto, Kenichi Koizumi, Hiroshi Isobe, Yasutaka Kitagawa, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


The active site structure of hemerythrin are μ-(hydro)oxo bridged diiron cores and are universal in many non-hem proteins. The magnitudes of antiferromagnetic interactions in the binuclear iron center are largely different in each oxidization states. To clarify the magnetic interactions and electronic structures in oxy-hemerythrin(Hr), deoxy-Hr and met-Hr, hybrid density-functional theory were performed in the broken symmetry way. Effective-exchange interactions are calculated by B2LYP method and they are in good agreement with experimental values. Natural orbital analyses are utilized to clarify their magnetic interactions between the iron spin sites. It is found that there are five magnetic interactions of σ, π1, π2, δ1, and δ2. Former three interactions are stronger interactions through μ-oxo. The latter two δ interactions are weaker interactions through carboxyl groups. Magnetic interaction of π1 type is most significantly changed by dioxygen bonding, where the magnetic interaction pathway is through p orbital parallel to hydrogen atom of μ-hydroxo. At dioxygen bonding state of oxy-Hr, orbital interactions between diiron spin sites and dioxygen are discussed.

Original languageEnglish
Pages (from-to)2701-2707
Number of pages7
Issue number16-17
Publication statusPublished - Nov 17 2005
Externally publishedYes


  • Deoxy
  • Diiron
  • Effective-exchange integral
  • Hemerythrin
  • Magnetic interaction
  • Met
  • Natural orbital
  • Oxy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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