scholarly journals Mössbauer Characterization of an Unusual High-Spin Side-On Peroxo−Fe3+Species in the Active Site of Superoxide Reductase fromDesulfoarculus baarsii. Density Functional Calculations on Related Models†

Biochemistry ◽  
2004 ◽  
Vol 43 (27) ◽  
pp. 8815-8825 ◽  
Author(s):  
Olivier Horner ◽  
Jean-Marie Mouesca ◽  
Jean-Louis Oddou ◽  
Claudine Jeandey ◽  
Vincent Nivière ◽  
...  
Keyword(s):  
High Spin ◽  
Active Site ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Superoxide Reductase

Density Functional Calculations for Modeling the Oxidized States of the Active Site of Nickel−Iron Hydrogenases. 1. Verification of the Method with Paramagnetic Ni and Co Complexes

2002 ◽  
Vol 41 (17) ◽  
pp. 4417-4423 ◽  
Author(s):  
Christian Stadler ◽  
Antonio L. de Lacey ◽  
Belén Hernández ◽  
Víctor M. Fernández ◽  
Jose C. Conesa
Keyword(s):  
Active Site ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Nickel Iron

scholarly journals A mechanistic study of ethanol transformation into ethene and acetaldehyde on an oxygenated Au-exchanged ZSM-5 zeolite

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 38052-38058 ◽  
Author(s):  
Yuwanda Injongkol ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Bundet Boekfa ◽  
Jumras Limtrakul
Keyword(s):  
High Spin ◽  
Spin State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
High Spin State ◽  
Mechanistic Study ◽  
Zeolite P

Ethanol transformation to ethene and acetaldehyde over low- and high-spin state oxygenated Au-exchanged ZSM-5 zeolite have been investigated by means of density functional calculations with the M06-L functional.

scholarly journals Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

2018 ◽  
Vol 115 (18) ◽  
pp. 4565-4570 ◽  
Author(s):  
Benjamin E. R. Snyder ◽  
Lars H. Böttger ◽  
Max L. Bols ◽  
James J. Yan ◽  
Hannah M. Rhoda ◽  
...  
Keyword(s):  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Heme Iron ◽  
Zeolite Lattice ◽  
Non Heme Iron ◽  
Bonding Interaction ◽  
Lattice Density ◽  
X Ray Absorption

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. Density functional theory calculations clarify how the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.

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