Biomimetic Iron Complexes involved in Oxygenation and Chlorination: A Theoretical Study

Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study

Noack, Holger, 1976- (author): Stockholms universitet,Fysikum,Quantum Chemistry

Blomberg, Margareta R. A., Professor (thesis advisor): Stockholms universitet,Fysikum

Siegbahn, Per E. M., Professor (thesis advisor): Stockholms universitet,Fysikum

Kaupp, Martin, Professor (opponent): Universität Würzburg, Chemistry Department

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Abstract Subject headings

Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. The aim of this research is to gain greater understanding for the reactivity paradigm of the iron-oxo group. One reaction deals with the conversion of cyclohexane into adipic acid, a key chemical in industrial chemistry, catalyzed by an iron(II)-porphyrin complex in the presence of dioxygen. This process constitutes a ’green’ alternative to conventional adipic acid production, and is thus of great interest to synthetic chemistry. Another reaction investigated herein regards the selective chlorination observed for a new group of non-heme iron enzymes. With help of theoretical modeling it was possible to propose a mechanism that explains the observed selectivity. It is furthermore demonstrated how a biomimetic iron complex simulates the enzymatic reactivity by a different mechanism. Other topics covered in this thesis regard the structure-reactivity relationship of a binuclear iron complex and the intradiol C-C bond cleavage of catechol catalyzed by an iron(III) complex.

By the author/editor: Noack, Holger, 1 ...; Blomberg, Margar ...; Siegbahn, Per E. ...; Kaupp, Martin, P ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Inorganic Chemis ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

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