Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer?

2020 ◽  
Vol 22 (41) ◽  
pp. 23908-23919
Author(s):  
Milica Feldt ◽  
Carlos Martín-Fernández ◽  
Jeremy N. Harvey
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Computational Methods ◽  
Hydrogen Atom Transfer ◽  
Heme Iron ◽  
Reaction Pathways ◽  
Non Heme Iron ◽  
Epoxidation Reaction ◽  
The Right

We use a variety of computational methods to characterize and compare the hydrogen atom transfer (HAT) and epoxidation reaction pathways for oxidation of cyclohexene by an iron(iv)-oxo complex.

Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes

2019 ◽  
Vol 15 (8) ◽  
pp. 4297-4304 ◽  
Author(s):  
Quan Manh Phung ◽  
Carlos Martín-Fernández ◽  
Jeremy N. Harvey ◽  
Milica Feldt
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Iron Complexes ◽  
Heme Iron ◽  
Non Heme Iron

Bonded Hydrogen Atom Participation in Metastable Defect Formation in Hydrogenated Amorphous Silicon

1998 ◽  
Vol 507 ◽  
Author(s):  
G. Lucovsky ◽  
H. Yang
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Defect Formation ◽  
Hydrogenated Amorphous Silicon ◽  
Reaction Pathways ◽  
Reaction Barriers ◽  
Hydrogenated Amorphous ◽  
Metastable Defect

ABSTRACTThis paper proposes intrinsic reaction pathways for generation of metastable defects in hydrogenated undoped or intrinsic amorphous silicon (i-a-Si:H). Since these pathways involve only silicon (Si) and hydrogen (H) atoms, this approach is valid for device grade materials in which concentrations of oxygen (0) atoms, and nitrogen-hydrogen (N-H) groups are present at concentrations below about 1019 cm−3. Ab initio calculations demonstrate that the proposed generation pathway reactions are exothermic with relatively small reaction barriers (< 0.4 eV).

Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations

2014 ◽  
Vol 136 (45) ◽  
pp. 15977-15991 ◽  
Author(s):  
Jakub Chalupský ◽  
Tibor András Rokob ◽  
Yuki Kurashige ◽  
Takeshi Yanai ◽  
Edward I. Solomon ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Active Site ◽  
Large Scale ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Δ9 Desaturase

Mechanistic Borderline of One-Step Hydrogen Atom Transfer versus Stepwise Sc3+-Coupled Electron Transfer from Benzyl Alcohol Derivatives to a Non-Heme Iron(IV)-Oxo Complex

2012 ◽  
Vol 51 (18) ◽  
pp. 10025-10036 ◽  
Author(s):  
Yuma Morimoto ◽  
Jiyun Park ◽  
Tomoyoshi Suenobu ◽  
Yong-Min Lee ◽  
Wonwoo Nam ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Hydrogen Atom ◽  
Benzyl Alcohol ◽  
Hydrogen Atom Transfer ◽  
Heme Iron ◽  
Atom Transfer ◽  
Non Heme Iron ◽  
One Step

scholarly journals Selective C–H halogenation over hydroxylation by non-heme iron(iv)-oxo

2018 ◽  
Vol 9 (40) ◽  
pp. 7843-7858 ◽  
Author(s):  
Sujoy Rana ◽  
Jyoti Prasad Biswas ◽  
Asmita Sen ◽  
Martin Clémancey ◽  
Geneviève Blondin ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Heme Iron ◽  
Hydrogen Atom Abstraction ◽  
Non Heme Iron ◽  
Halide Complexes ◽  
Rebound Phenomenon

Synthetic non-heme iron-oxo and iron-halide complexes promote selective halogenation of the sp3-C–H bonds via hydrogen atom abstraction and halide rebound phenomenon.

ChemInform Abstract: Structural “Snapshots” along Reaction Pathways of Non-Heme Iron Enzymes

ChemInform ◽  
2008 ◽  
Vol 39 (7) ◽  
Author(s):  
Joseph P. Emerson ◽  
Erik R. Farquhar ◽  
Lawrence Jr. Que
Keyword(s):  
Heme Iron ◽  
Reaction Pathways ◽  
Non Heme Iron ◽  
Iron Enzymes
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