Abstract：
:Activation of unactivated C-H bonds is an important process in nature and organic synthesis. Nature employs a wide range of metalloproteins to efficiently catalyze such reactions. Quantum chemistry can be used to explore the reactivity of such systems. Atomic level insight into the catalytic mechanisms can be gained through the calculation of reaction energies, barriers, isotope effects, and-where available-spectroscopic properties. This approach is illustrated for the case of the H-atom abstraction reaction performed by the quintet iron(IV)-oxo intermediate in the nonheme iron enzyme taurine-alpha-ketoglutarate dioxygenase (TauD). The careful analysis of the electronic structure of the reactant, transition state, and product indicates that the reaction involves a preparatory step in which an iron(III)-oxyl species is produced that is the active species in the actual C-H bond activation process.
journal_name
Curr Opin Chem Bioljournal_title
Current opinion in chemical biologyauthors
Ye S,Neese Fdoi
10.1016/j.cbpa.2009.02.007subject
Has Abstractpub_date
2009-02-01 00:00:00pages
89-98issue
1eissn
1367-5931issn
1879-0402pii
S1367-5931(09)00011-8journal_volume
13pub_type
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