Computational investigation of [FeFe]-hydrogenase models: characterization of singly and doubly protonated intermediates and mechanistic insights (Q34293566)

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English	Computational investigation of [FeFe]-hydrogenase models: characterization of singly and doubly protonated intermediates and mechanistic insights	scientific article

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scholarly article

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Europe PubMed Central

PubMed publication ID

1 August 2017

Computational investigation of [FeFe]-hydrogenase models: characterization of singly and doubly protonated intermediates and mechanistic insights (English)

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Europe PubMed Central

PubMed publication ID

1 August 2017

Sharon Hammes-Schiffer

4

object named as

Sharon Hammes-Schiffer

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Europe PubMed Central

PubMed publication ID

1 August 2017

1

object named as

Mioy T Huynh

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Europe PubMed Central

PubMed publication ID

1 August 2017

author name string

Wenguang Wang

2

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Europe PubMed Central

PubMed publication ID

1 August 2017

Thomas B Rauchfuss

3

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Europe PubMed Central

PubMed publication ID

1 August 2017

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publication date

10 September 2014

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Europe PubMed Central

PubMed publication ID

1 August 2017

number of pages

11

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Inorganic Chemistry

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Europe PubMed Central

PubMed publication ID

1 August 2017

53

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Europe PubMed Central

PubMed publication ID

1 August 2017

19

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Europe PubMed Central

PubMed publication ID

1 August 2017

10301-10311

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Europe PubMed Central

PubMed publication ID

1 August 2017

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation

1 reference

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6 July 2018

1 reference

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6 July 2018

Spontaneous activation of [FeFe]-hydrogenases by an inorganic [2Fe] active site mimic

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Biomimetic assembly and activation of [FeFe]-hydrogenases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Synthetic models for the active site of the [FeFe]-hydrogenase: catalytic proton reduction and the structure of the doubly protonated intermediate

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Terminal vs bridging hydrides of diiron dithiolates: protonation of Fe2(dithiolate)(CO)2(PMe3)4.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production

1 reference

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6 July 2018

Role of the azadithiolate cofactor in models for [FeFe]-hydrogenase: novel structures and catalytic implications

1 reference

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6 July 2018

Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines

1 reference

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6 July 2018

Organometallic Electrochemistry Based on Electrolytes Containing Weakly-Coordinating Fluoroarylborate Anions

1 reference

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6 July 2018

Isomerization of the hydride complexes [HFe2(SR)2(PR3)(x)(CO)(6-x)]+ (x = 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases

1 reference

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6 July 2018

Hydrogen activation by biomimetic diiron dithiolates

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Structural and functional analogues of the active sites of the [Fe]-, [NiFe]-, and [FeFe]-hydrogenases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Aza- and oxadithiolates are probable proton relays in functional models for the [FeFe]-hydrogenases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Redox and structural properties of mixed-valence models for the active site of the [FeFe]-hydrogenase: progress and challenges

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Terminal hydride in [FeFe]-hydrogenase model has lower potential for H2 production than the isomeric bridging hydride

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy

1 reference

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6 July 2018

Computational studies of [NiFe] and [FeFe] hydrogenases.

1 reference

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6 July 2018

Structure/Function Relationships of [NiFe]- and [FeFe]-Hydrogenases

1 reference

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6 July 2018

[NiFe] and [FeFe] hydrogenases studied by advanced magnetic resonance techniques

1 reference

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6 July 2018

Activation and inactivation of hydrogenase function and the catalytic cycle: spectroelectrochemical studies.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Evidence for the formation of terminal hydrides by protonation of an asymmetric iron hydrogenase active site mimic

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Nature of hydrogen interactions with Ni(II) complexes containing cyclic phosphine ligands with pendant nitrogen bases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

6 July 2018

Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase.

1 reference

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6 July 2018

Ion pairing in transition-metal organometallic chemistry

1 reference

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6 July 2018

The organometallic active site of [Fe]hydrogenase: models and entatic states

1 reference

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6 July 2018

Dihydrogen bonding: structures, energetics, and dynamics

1 reference

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6 July 2018

Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the Diiron Active Center

1 reference

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

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6 July 2018

Heterolytic cleavage of hydrogen by an iron hydrogenase model: an Fe-H⋅⋅⋅H-N dihydrogen bond characterized by neutron diffraction

1 reference

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28 October 2018

Proton-coupled electron transfer in molecular electrocatalysis: theoretical methods and design principles

1 reference

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28 October 2018

New reactions of terminal hydrides on a diiron dithiolate.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4186672

28 October 2018

Isolation of a mixed valence diiron hydride: evidence for a spectator hydride in hydrogen evolution catalysis

1 reference

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28 October 2018

The role of pendant amines in the breaking and forming of molecular hydrogen catalyzed by nickel complexes.

1 reference

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28 October 2018

Hydrogen oxidation and production using nickel-based molecular catalysts with positioned proton relays.

1 reference

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28 October 2018

The active site of the [FeFe]-hydrogenase from Desulfovibrio desulfuricans. I. Light sensitivity and magnetic hyperfine interactions as observed by electron paramagnetic resonance.

1 reference

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Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

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28 October 2018

A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen

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Crystallographic and FTIR spectroscopic evidence of changes in Fe coordination upon reduction of the active site of the Fe-only hydrogenase from Desulfovibrio desulfuricans.

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28 October 2018

Iron hydrogenase active site mimic holding a proton and a hydride

1 reference

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28 October 2018

Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory

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Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigation

1 reference

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Paramagnetic bridging hydrides of relevance to catalytic hydrogen evolution at metallosulfur centers

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pH-dependent reduction potentials and proton-coupled electron transfer mechanisms in hydrogen-producing nickel molecular electrocatalysts

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Lewis vs. Brønsted-basicities of diiron dithiolates: spectroscopic detection of the "rotated structure" and remarkable effects of ethane- vs. propanedithiolate

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Use of weakly coordinating anions to develop an integrated approach to the tuning of deltaE(1/2) values by medium effects

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A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states

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Effect of weak interactions on the H...H distance in stretched dihydrogen complexes

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Characterization of a diferrous terminal hydride mechanistically relevant to the Fe-only hydrogenases

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Di-iron aza diphosphido complexes: mimics for the active site of Fe-only hydrogenase, and effects of changing the coordinating atoms of the bridging ligand in [Fe2[mu-(ECH2)2NR](CO)6]

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Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state

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A biomimetic pathway for hydrogen evolution from a model of the iron hydrogenase active site

1 reference

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Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes

1 reference

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Diiron Azadithiolates as Models for the Iron-Only Hydrogenase Active Site: Synthesis, Structure, and Stereoelectronics This research was supported by the NIH and the Centre Universitaire et Régional de Ressources Informatiques of ULP and CNRS

1 reference

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Identifiers

10.1021/IC5013523

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Europe PubMed Central

PubMed publication ID

1 August 2017

PMC publication ID

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Europe PubMed Central

PubMed publication ID

1 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

1 August 2017

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