Theoretical study on the magnetic interactions of active site in hemerythrin

• Published in: Polyhedron Vol. 24; no. 16; pp. 2701 - 2707
• Main Authors: Shoji, Mitsuo, Hamamoto, Tomohiro, Koizumi, Kenichi, Isobe, Hiroshi, Kitagawa, Yasutaka, Takano, Yu, Yamanaka, Shusuke, Okumura, Mitsutaka, Yamaguchi, Kizashi
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 17.11.2005
• Subjects: Deoxy; Diiron; Effective-exchange integral; Hemerythrin; Magnetic interaction; Met; Natural orbital; Oxy; Magnetic interaction; Oxy; Deoxy; Natural orbital; Effective-exchange integral; Hemerythrin; Met; Diiron

The magnetic interactions and electronic structures of active sites in Hemerythrin are investigated by hybrid density-functional theory. Calculated effective-exchange interactions are in good agreement with experimental values. Using natural orbital analysis, their magnetic interaction changes cause...