Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin

  • Takano Y
  • Kubo S
  • Onishi T
 et al. 
  • 5


    Mendeley users who have this article in their library.
  • 28


    Citations of this article.


We have investigated the magnetic interaction, the shape of the whole potential energy surface, and the electronic structure of realistic models of the active site in hemocyanin for the reversible dioxygen binding by UHF and DFT calculations. The results are discussed in relation to the effective exchange integrals and the charge and spin density distributions as well as the shape and symmetry of natural orbitals. The superexchange interaction via bridging dioxygen accounts for the strong antiferromagnetic interaction between the two copper ions. The shapes of the potential energy curve suggest that the structural change of hemocyanin controls dioxygen binding. © 2001 Elsevier Science B.V.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Yu Takano

  • Shigehiro Kubo

  • Hiroshi Isobe

  • Yasunori Yoshioka

  • Kizashi Yamaguchi

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free