Theoretical study on the magnetic interactions of active site in hemerythrin

Polyhedron

Volumn 24, Issue 16-17, 2005, Pages 2701-2707

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

^a OSAKA UNIVERSITY   (Japan)

^b MIE UNIVERSITY   (Japan)

Author keywords

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

Indexed keywords

ATOMS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; EXCHANGE INTERACTIONS; IRON;

DEOXY; DIIRON; DIOXYGENS; EFFECTIVE EXCHANGE INTEGRALS; HEMERYTHRIN; MAGNETIC INTERACTIONS; MEET; NATURAL ORBITALS; OXY; THEORETICAL STUDY;

ELECTRONIC STRUCTURE;

EID: 27644505119     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2005.03.136     Document Type: Conference Paper

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