1.1.3.5 Ligand field effects, orbital contribution, and stereochemistry

2005 ◽  
pp. 10-13
Author(s):  
E. König ◽  
G. König
Keyword(s):  
Ligand Field ◽  
Orbital Contribution ◽  
Field Effects

scholarly journals Correlating Axial and Equatorial Ligand Field Effects to the Single-Molecule Magnet Performances of a Family of Dysprosium Bis-Methanediide Complexes

2021 ◽  
Author(s):  
Lewis Thomas-Hargreaves ◽  
Marcus Giansiracusa ◽  
Matthew Gregson ◽  
Emanuele Zanda ◽  
Felix O'Donnell ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Single Molecule ◽  
Ligand Field ◽  
Single Molecule Magnet ◽  
Field Effects ◽  
Equatorial Ligand ◽  
Metal Alkyls

Treatment of the new methanediide-methanide complex [Dy(SCS)(SCSH)(THF)] (1Dy, SCS = {C(PPh2S)2}2-) with alkali metal alkyls and auxillary ethers produces the bis-methanediide complexes [Dy(SCS)2][Dy(SCS)2(K(DME)2)2] (2Dy), [Dy(SCS)2][Na(DME)3] (3Dy) and [Dy(SCS)2][K(2,2,2-cryptand)] (4Dy). For...

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>

Unusual ligand field effects in square-planar cobalt(II) complexes of quadridentate Schiff bases

1985 ◽  
Vol 24 (8) ◽  
pp. 1159-1165 ◽  
Author(s):  
A. Ceulemans ◽  
M. Dendooven ◽  
L. G. Vanquickenborne
Keyword(s):  
Schiff Bases ◽  
Ligand Field ◽  
Field Effects ◽  
Square Planar

Ab InitioCalculations on KNiF3: Ligand-Field Effects

1972 ◽  
Vol 5 (11) ◽  
pp. 4291-4301 ◽  
Author(s):  
A. J. H. Wachters ◽  
W. C. Nieuwpoort
Keyword(s):  
Ligand Field ◽  
Field Effects

Metal acetylacetonates: Interpretation of infrared spectra and new evidence for ligand field effects

1967 ◽  
Vol 3 (2) ◽  
pp. 51-55 ◽  
Author(s):  
R.D. Hancock ◽  
H.W. Sacks ◽  
Rosemary Thornton ◽  
David A. Thornton
Keyword(s):  
Infrared Spectra ◽  
Ligand Field ◽  
Metal Acetylacetonates ◽  
Field Effects ◽  
New Evidence

Ligand field effects on the transport of 3d metal ions across a bulk liquid membrane by lipophilic tetraamine carriers

1986 ◽  
Vol 25 (22) ◽  
pp. 3984-3987 ◽  
Author(s):  
Michela Di Casa ◽  
Luigi Fabbrizzi ◽  
Angelo Perotti ◽  
Antonio Poggi ◽  
Renato Riscassi
Keyword(s):  
Metal Ions ◽  
Liquid Membrane ◽  
Bulk Liquid ◽  
Ligand Field ◽  
Bulk Liquid Membrane ◽  
Field Effects

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.

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