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...
| Publié dans: | Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 15. Sept., Seite 1292-306 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2006
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | 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.- |