Ligand field effects on the ground and excited states of reactive FeO2+ species

2018 ◽  
Vol 20 (45) ◽  
pp. 28786-28795 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos D. Vogiatzis
Keyword(s):  
Iron Oxide ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Ligand Field ◽  
Reactive Iron ◽  
Field Effects ◽  
Ligand Fields

Multiconfigurational quantum chemical calculations on bare and representative ligated iron oxide dicationic species suggest that weak ligand fields promote more reactive channels, whereas strong ligand fields stabilize the less reactive iron-oxo structure.

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>

Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

Electronically excited states of membrane fluorescent probe 4-dimethylaminochalcone. Results of quantum chemical calculations

2011 ◽  
Vol 13 (20) ◽  
pp. 9518 ◽  
Author(s):  
Alexey N. Romanov ◽  
Samvel K. Gularyan ◽  
Boris M. Polyak ◽  
Ruslan A. Sakovich ◽  
Gennady. E. Dobretsov ◽  
...  
Keyword(s):  
Fluorescent Probe ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronically Excited States ◽  
Electronically Excited
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