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

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.

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

scholarly journals End-On and Side-On Peroxo Derivatives of Non-Heme Iron Complexes with Pentadentate Ligands:  Models for Putative Intermediates in Biological Iron/Dioxygen Chemistry

2003 ◽  
Vol 42 (8) ◽  
pp. 2639-2653 ◽  
Author(s):  
Gerard Roelfes ◽  
Vladislav Vrajmasu ◽  
Kui Chen ◽  
Raymond Y. N. Ho ◽  
Jan-Uwe Rohde ◽  
...  
Keyword(s):  
Iron Complexes ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Pentadentate Ligands ◽  
Derivatives Of

Resonance raman studies of reactive intermediates derived from the reaction of non-heme iron complexes with peroxides.

1993 ◽  
Vol 51 (1-2) ◽  
pp. 248
Author(s):  
Elizabeth C. Wilkinson ◽  
Yanhong Dong ◽  
Randolph A. Leising ◽  
Lawrence Que
Keyword(s):  
Resonance Raman ◽  
Reactive Intermediates ◽  
Iron Complexes ◽  
Heme Iron ◽  
Non Heme Iron

scholarly journals Inhibition of the purified 20S proteasome by non-heme iron complexes

Metallomics ◽  
2012 ◽  
Vol 4 (2) ◽  
pp. 174-178 ◽  
Author(s):  
Jai Prakash ◽  
Sara M. Schmitt ◽  
Q. Ping Dou ◽  
Jeremy J. Kodanko
Keyword(s):  
Iron Complexes ◽  
Heme Iron ◽  
20S Proteasome ◽  
Non Heme Iron

Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity

2013 ◽  
Vol 49 (93) ◽  
pp. 10926 ◽  
Author(s):  
Anil Kumar Vardhaman ◽  
Prasenjit Barman ◽  
Suresh Kumar ◽  
Chivukula V. Sastri ◽  
Devesh Kumar ◽  
...  
Keyword(s):  
Iron Complexes ◽  
Heme Iron ◽  
Non Heme Iron ◽  
Mechanistic Insight ◽  
Insight Into

scholarly journals Mimicry of the 2-His-1-Carboxylate Facial Triad Using Bulky N,N,O-Ligands: Non-Heme Iron Complexes Featuring a Single Facial Ligand and Easily Exchangeable Co-Ligands

2016 ◽  
Vol 2016 (9) ◽  
pp. 1301-1301
Author(s):  
Emma Folkertsma ◽  
Esther F. de Waard ◽  
Gerda Korpershoek ◽  
Arnoldus J. van Schaik ◽  
Naiara Solozabal Mirón ◽  
...  
Keyword(s):  
Iron Complexes ◽  
Heme Iron ◽  
Non Heme Iron
Sign in / Sign up

Export Citation Format

Share Document