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Biomimetic Iron Com...
Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study
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- Noack, Holger, 1976- (författare)
- Stockholms universitet,Fysikum,Quantum Chemistry
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- Blomberg, Margareta R. A., Professor (preses)
- Stockholms universitet,Fysikum
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- Siegbahn, Per E. M., Professor (preses)
- Stockholms universitet,Fysikum
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- Kaupp, Martin, Professor (opponent)
- Universität Würzburg, Chemistry Department
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(creator_code:org_t)
- ISBN 9789174470130
- Stockholm : Department of Physics, Stockholm University, 2010
- Engelska a-d, viii, 75 s.
- Relaterad länk:
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https://su.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- biomimetic
- iron
- density functional theory
- intradiol
- chlorination
- adpic acid
- diamond core
- reactivity
- Bio-inorganic chemistry
- Bio-oorganisk kemi
- Theoretical chemistry
- Teoretisk kemi
- kemisk fysik
- Chemical Physics
Publikations- och innehållstyp
- vet (ämneskategori)
- dok (ämneskategori)
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