Probing the influence of local coordination environment on ligand binding in nickel hydrogenase model complexes

1993 ◽  
Vol 32 (25) ◽  
pp. 5868-5877 ◽  
Author(s):  
Mikyung Cha ◽  
Christine L. Gatlin ◽  
Susan C. Critchlow ◽  
Julie A. Kovacs
Keyword(s):  
Ligand Binding ◽  
Model Complexes ◽  
Coordination Environment ◽  
Local Coordination

scholarly journals Probing the Influence of Local Coordination Environment on the Properties of Fe-Type Nitrile Hydratase Model Complexes

2001 ◽  
Vol 40 (7) ◽  
pp. 1646-1653 ◽  
Author(s):  
Henry L. Jackson ◽  
Steven C. Shoner ◽  
Durrell Rittenberg ◽  
Jerry A. Cowen ◽  
Scott Lovell ◽  
...  
Keyword(s):  
Nitrile Hydratase ◽  
Model Complexes ◽  
Coordination Environment ◽  
Local Coordination

scholarly journals Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

2018 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos Vogiatzis
Keyword(s):  
Excited States ◽  
Function Theory ◽  
Weak Field ◽  
Ligand Field ◽  
Model Complexes ◽  
Coordination Environment ◽  
Reactivity Descriptors ◽  
Field Effects ◽  
Catalytically Active ◽  
High Level

<p>We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.</p>

scholarly journals Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

2018 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos Vogiatzis
Keyword(s):  
Excited States ◽  
Function Theory ◽  
Weak Field ◽  
Ligand Field ◽  
Model Complexes ◽  
Coordination Environment ◽  
Reactivity Descriptors ◽  
Field Effects ◽  
Catalytically Active ◽  
High Level

<p>We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.</p>

scholarly journals Modulating the local coordination environment of single-atom catalysts for enhanced catalytic performance

Nano Research ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1842-1855 ◽  
Author(s):  
Xinyuan Li ◽  
Hongpan Rong ◽  
Jiatao Zhang ◽  
Dingsheng Wang ◽  
Yadong Li
Keyword(s):  
Catalytic Performance ◽  
Single Atom ◽  
Coordination Environment ◽  
Local Coordination

Substrate and co-catalyst effects on the local coordination environment of a Fe–porphyrin catalyst

2010 ◽  
Vol 494 (4-6) ◽  
pp. 289-294 ◽  
Author(s):  
Konstantinos C. Christoforidis ◽  
Maria Louloudi ◽  
Yiannis Deligiannakis
Keyword(s):  
Co Catalyst ◽  
Coordination Environment ◽  
Local Coordination

Probing the local coordination environment and nuclearity of uranyl(vi) complexes in non-aqueous media by emission spectroscopy

2011 ◽  
Vol 40 (15) ◽  
pp. 3914 ◽  
Author(s):  
Michael P. Redmond ◽  
Stephanie M. Cornet ◽  
Sean D. Woodall ◽  
Daniel Whittaker ◽  
David Collison ◽  
...  
Keyword(s):  
Emission Spectroscopy ◽  
Aqueous Media ◽  
Coordination Environment ◽  
Local Coordination
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