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Comparison of Experimental and Broken Symmetry Density Functional Theory Calculated Electron Paramagnetic Resonance Parameters for the Manganese Catalase Active Site in the Superoxidized MnIII/MnIV State.
Beal, Nathan J; Corry, Thomas A; O'Malley, Patrick J.
Afiliación
  • Beal NJ; School of Chemistry , The University of Manchester , Manchester M13 9PL , U.K.
  • Corry TA; School of Chemistry , The University of Manchester , Manchester M13 9PL , U.K.
  • O'Malley PJ; School of Chemistry , The University of Manchester , Manchester M13 9PL , U.K.
J Phys Chem B ; 122(11): 2881-2890, 2018 03 22.
Article en En | MEDLINE | ID: mdl-29470911
ABSTRACT
Broken symmetry density functional theory has been used to calculate g-tensor, 55Mn, 14N, and 17O hyperfine couplings for active site models of superoxidized MnIII/MnIV manganese catalase both in its native and azide-inhibited form. While a good agreement is found between the calculated and experimental g-tensor and 55Mn hyperfine couplings for all models, the active site geometry and Mn ion oxidation state can only be readily distinguished based on a comparison of the calculated and experimental 14N azide and 17O HFCs. This comparison shows that only models containing a Jahn-Teller distorted 5-coordinate (MnIII)2 site and a 6-coordinate (MnIV)1 site can satisfactorily reproduce the experimental 14N and 17O hyperfine couplings.
Asunto(s)

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Catalasa / Espectroscopía de Resonancia por Spin del Electrón / Superóxidos / Manganeso Idioma: En Revista: J Phys Chem B Asunto de la revista: QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Reino Unido

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Catalasa / Espectroscopía de Resonancia por Spin del Electrón / Superóxidos / Manganeso Idioma: En Revista: J Phys Chem B Asunto de la revista: QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Reino Unido