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

Sökning: WFRF:(Noack M) > Biomimetic Iron Com...

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

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

At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 1: Submitted. Paper 2: Accepted. Paper 3: Submitted.
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.

Blomberg, Margareta R. A.,ProfessorStockholms universitet,Fysikum(Swepub:su)mb (preses)
Siegbahn, Per E. M.,ProfessorStockholms universitet,Fysikum(Swepub:su)ps (preses)
Kaupp, Martin,ProfessorUniversität Würzburg, Chemistry Department (opponent)
Stockholms universitetFysikum (creator_code:org_t)

Av författaren/redakt...: Noack, Holger, 1 ...; Blomberg, Margar ...; Siegbahn, Per E. ...; Kaupp, Martin, P ...

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.