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- W2492749999 abstract "This chapter presents a detailed discussion of high-spin and low-spin states in (FeNO)7 (S = 3/2, 1/2), FeIV=O (S = 2, 1), and FeIIIOOH (S = 5/2, 1/2) complexes, their frontier molecular orbitals (FMOs, that is, low-lying unoccupied molecular orbitals (MOs) with proper orbital character and orientation for attack on substrate), and their contributions to reactivity in model and enzyme systems. Five-coordinate ferrous sites in nonheme Fe enzymes generally have low reactivity with O2 unless both substrate and cofactor necessary for the reaction are present. Analysis of the magnetic circular dichroism (MCD) spectra of the models has elucidated the FMOs available for reactivity in each spin state, and nuclear resonance vibrational spectroscopy (NRVS) coupled to density functional theory (DFT) calculations has defined the geometric contributions to H-atom abstraction (HAA) and oxygen-atom transfer (OAT) reactivity in the models and the HAA reactivity of the FeIV=O enzyme intermediate in syringomicyn halogenase (SyrB2)." @default.
- W2492749999 created "2016-08-23" @default.
- W2492749999 creator A5024342453 @default.
- W2492749999 creator A5032437080 @default.
- W2492749999 creator A5076147652 @default.
- W2492749999 date "2015-10-03" @default.
- W2492749999 modified "2023-09-23" @default.
- W2492749999 title "High-Spin and Low-Spin States in {FeNO}7, FeIV=O, and FeIII-OOH Complexes and Their Correlations to Reactivity" @default.
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- W2492749999 doi "https://doi.org/10.1002/9781118898277.ch15" @default.
- W2492749999 hasPublicationYear "2015" @default.
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