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Homolytic Cleavage of FeS Bonds in Rubredoxin under Mechanical Stress
Author(s) -
Arantes Guilherme M.,
Bhattacharjee Anirban,
Field Martin J.
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201303462
Subject(s) - heterolysis , rubredoxin , homolysis , chemistry , cleavage (geology) , spins , dissociation (chemistry) , bond cleavage , crystallography , computer science , physics , condensed matter physics , materials science , organic chemistry , fracture (geology) , composite material , radical , catalysis
Spin is the thing : Iron–sulfur proteins of the rubredoxin family only have one Fe center coordinated by four cysteine residues (see picture, Fe orange). A multiscale modeling approach is used to see if FeS bond dissociation in these iron–sulfur clusters occurs by heterolytic fission or homolytic cleavage. As Fe complexes can have near‐degenerate levels with different total spin, their spin states and spin crossovers must be characterized during the reaction.