DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media applications to methane monooxygenase and ribonucleotide reductase

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media : applications to methane monooxygenase and ribonucleotide reductase

To predict the isomer shifts of Fe complexes in different oxidation and spin states more accurately, we have performed linear regression between the measured isomer shifts (delta(exp)) and DFT (PW91 potential with all-electron triple-zeta plus polarization basis sets) calculated electron densities a...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 15. Sept., Seite 1292-306
1. Verfasser: Han, Wen-Ge (VerfasserIn)
Weitere Verfasser: Liu, Tiqing, Lovell, Timothy, Noodleman, Louis
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural Iron E1UOL152H7 Oxygenases EC 1.13.- methane monooxygenase EC 1.14.13.25 Ribonucleotide Reductases EC 1.17.4.-