Sökning: "Martin Kaupp"

Hittade 2 avhandlingar innehållade orden Martin Kaupp.

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

    Författare :Holger Noack; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; 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;

    Sammanfattning : 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. LÄS MER

  3. 2. Density functional studies of EPR and NMR parameters of paramagnetic systems

    Författare :Lyudmyla G. Telyatnyk; Olav Vahtras; Martin Kaupp; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; spin-restricted DFT; restricted-unrestricted approach; EPR spin Hamiltonian parameters; NMR spin Hamiltonian parameters; Bioorganic chemistry; Bioorganisk kemi;

    Sammanfattning : Experimental methods based on the magnetic resonance phenomenon belong to the most widely used experimental techniques for investigations of molecular and electronic structure. The difficulty with such experiments, usually a proper interpretation of data obtained from high-resolution spectra, opens new challenges for pure theoretical methods. LÄS MER