On the Performance of Ligand Field Molecular Mechanics for Model Complexes Containing the Peroxido-Bridged [Cu2O2]2+Center

2008 ◽  
Vol 47 (7) ◽  
pp. 2494-2506 ◽  
Author(s):  
Christian Diedrich ◽  
Robert J. Deeth
Keyword(s):  
Molecular Mechanics ◽  
Ligand Field ◽  
Model Complexes

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>

Integration of Ligand Field Molecular Mechanics in Tinker

2015 ◽  
Vol 55 (6) ◽  
pp. 1282-1290 ◽  
Author(s):  
Marco Foscato ◽  
Robert J. Deeth ◽  
Vidar R. Jensen
Keyword(s):  
Molecular Mechanics ◽  
Ligand Field

Molecular modeling utilizing purple acid phosphatase biomimetic models

2004 ◽  
Vol 82 (11) ◽  
pp. 1619-1624 ◽  
Author(s):  
Lilian W Paes ◽  
Roberto B Faria ◽  
Juan O Machuca-Herrera ◽  
Ademir Neves ◽  
Sérgio P Machado
Keyword(s):  
Molecular Modeling ◽  
Molecular Mechanics ◽  
Atomic Orbital ◽  
Mixed Valence ◽  
Purple Acid Phosphatase ◽  
Iron Core ◽  
Acid Phosphatases ◽  
Model Complexes ◽  
Model Complex ◽  
Purple Acid Phosphatases

Purple acid phosphatases (PAPs) constitute a new class of metalloenzymes that catalyze the hydrolysis of certain phosphate esters, including nucleoside di- and triphosphates and aryl phosphates, under acidic conditions. To provide some insight into these metalloenzymes we have performed quantum chemical and molecular mechanics calculations based on the mixed-valence [FeIIFeIII(BPBPMP)(OAc)2]+ model complex (1) (H2BPBPMP = 2-bis[{(2-pyridylmethyl)-aminomethyl}-6-{(2-hydroxybenzyl)-(2-pyridylmethyl)}-aminomethyl]-4-methylphenol). The geometric and the vibrational parameters calculated by molecular mechanics show that the force fields established in this work reproduce the binuclear iron core with µ-phenoxo or µ-alkoxo and di-µ-acetate bridges presented in the PAPs model complexes. The atomic orbital analysis of the SOMO contributions indicated that the FeIII atom and the terminal phenolate are involved in the phenolate to FeIII charge transfer electronic transition in 1 as argued from electronic spectroscopic data in the PAPs. Key words: mixed-valence FeIIFeIII complex, purple acid phosphatases, molecular modeling.

Modeling of the Various Minima on the Potential Energy Surface of Bispidine Copper(II) Complexes: A Further Test for Ligand Field Molecular Mechanics

2008 ◽  
Vol 47 (20) ◽  
pp. 9518-9527 ◽  
Author(s):  
Alexander Bentz ◽  
Peter Comba ◽  
Robert J. Deeth ◽  
Marion Kerscher ◽  
Björn Seibold ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Molecular Mechanics ◽  
Energy Surface ◽  
Ligand Field
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