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DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes: Applications to Methane Monoxygenase and Ribonucleotide Reductase

✍ Scribed by Liu, Tiqing; Lovell, Timothy; Han, Wen-Ge; Noodleman, Louis

Book ID: 126062638
Publisher: American Chemical Society
Year: 2004
Tongue: English
Weight: 12 KB
Volume: 43
Category: Article
ISSN: 0020-1669
DOI: 10.1021/ic0401041

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## Abstract 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 (δ~exp~) and DFT (PW91 potential with all‐electron triple‐ζ plus polarization basis sets) calculated electron densi