High-Spin and Low-Spin States in {FeNO}(7), Fe-IV=O, and Fe-III-OOH Complexes and Their Correlations to Reactivity
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00472718" target="_blank" >RIV/61388955:_____/16:00472718 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
High-Spin and Low-Spin States in {FeNO}(7), Fe-IV=O, and Fe-III-OOH Complexes and Their Correlations to Reactivity
Original language description
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).
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
ISBN
978-1-118-89830-7
Number of pages of the result
39
Pages from-to
369-407
Number of pages of the book
448
Publisher name
JOHN WILEY & SONS LTD
Place of publication
Chichester
UT code for WoS chapter
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