Title : Activation of the S-H group in Fe(mu(2)-SH)Fe clusters: S-H bond strengths and free radical reactivity of the Fe(mu(2)-SH)Fe cluster.

Pub. Date : 2009 Oct 28

PMID : 19795866






4 Functional Relationships(s)
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1 Absolute rate constants were determined for the abstraction of hydrogen atoms from (OC)(3)Fe(mu-SH)(2)Fe(CO)(3) (Fe(2)S(2)H(2)) and (OC)(3)Fe(mu-SCH(3))(mu-SH)Fe(CO)(3) (Fe(2)S(2)MeH) by benzyl radicals in benzene. Iron epoxide hydrolase 1 Homo sapiens
2 Absolute rate constants were determined for the abstraction of hydrogen atoms from (OC)(3)Fe(mu-SH)(2)Fe(CO)(3) (Fe(2)S(2)H(2)) and (OC)(3)Fe(mu-SCH(3))(mu-SH)Fe(CO)(3) (Fe(2)S(2)MeH) by benzyl radicals in benzene. Iron epoxide hydrolase 1 Homo sapiens
3 Replacement of the Fe-Fe bond in Fe(2)S(2)MeH with bridging mu-S (Fe(2)S(3)MeH) or mu-CO (Fe(2)S(2)(CO)MeH) groups leads to (DFT) BDEs of 72.8 and 66.2 kcal/mol, the latter indicating dramatic effects of the choice of bridge structure on S-H bond strengths. Iron epoxide hydrolase 1 Homo sapiens
4 Replacement of the Fe-Fe bond in Fe(2)S(2)MeH with bridging mu-S (Fe(2)S(3)MeH) or mu-CO (Fe(2)S(2)(CO)MeH) groups leads to (DFT) BDEs of 72.8 and 66.2 kcal/mol, the latter indicating dramatic effects of the choice of bridge structure on S-H bond strengths. Iron epoxide hydrolase 1 Homo sapiens