Electrochemical, structural and computational study of a diiron hydrogenase active site mimic for the catalytic production of hydrogen, [(μ-3,4-thiophenedithiolato)][Fe(CO)3]2

Laura M.S. Whelan; Gabriel B. Hall; Natalie V.M. Hernandez; Dennis H. Evans; Richard S. Glass; Dennis L. Lichtenberger

Electrochemical, structural and computational study of a diiron hydrogenase active site mimic for the catalytic production of hydrogen, [(μ-3,4-thiophenedithiolato)][Fe(CO)₃]₂

Laura M.S. Whelan
, Gabriel B. Hall
, Natalie V.M. Hernandez
, Dennis H. Evans
, Richard S. Glass
, Dennis L. Lichtenberger

Chemistry and Biochemistry

Research output: Contribution to journal › Conference article › peer-review

Abstract

A new functional mimic, [(μ-3,4-thiophenedithiolato)][Fe(CO)₃]₂, 1, of [FeFe]hydrogenase was prepared and characterized including using photoelectron spectroscopy, electrochemistry, and DFT computations. 1 has a semi-reversible two-electron reduction at -1.3 V and catalyzes reduction of protons from weak acid to produce hydrogen in acetonitrile at -1.9 V vs Fc⁺/Fc. 1 features unique structural distortions in forming a rotated cation 2 as well as dianion 3. The behavior is compared and contrasted with that of the analogous [(μ-1,2-benzenedithiolato)][Fe(CO)₃]₂.

Original language	English (US)
Journal	ACS National Meeting Book of Abstracts
State	Published - 2011
Event	241st ACS National Meeting and Exposition - Anaheim, CA, United States Duration: Mar 27 2011 → Mar 31 2011

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

Cite this

Electrochemical, structural and computational study of a diiron hydrogenase active site mimic for the catalytic production of hydrogen, [(μ-3,4-thiophenedithiolato)][Fe(CO)₃]₂. / Whelan, Laura M.S.; Hall, Gabriel B.; Hernandez, Natalie V.M. et al.
In: ACS National Meeting Book of Abstracts, 2011.

Research output: Contribution to journal › Conference article › peer-review

@article{32968bbd774a45b288c1361ce11022bf,

title = "Electrochemical, structural and computational study of a diiron hydrogenase active site mimic for the catalytic production of hydrogen, [(μ-3,4-thiophenedithiolato)][Fe(CO)3]2",

abstract = "A new functional mimic, [(μ-3,4-thiophenedithiolato)][Fe(CO)3]2, 1, of [FeFe]hydrogenase was prepared and characterized including using photoelectron spectroscopy, electrochemistry, and DFT computations. 1 has a semi-reversible two-electron reduction at -1.3 V and catalyzes reduction of protons from weak acid to produce hydrogen in acetonitrile at -1.9 V vs Fc+/Fc. 1 features unique structural distortions in forming a rotated cation 2 as well as dianion 3. The behavior is compared and contrasted with that of the analogous [(μ-1,2-benzenedithiolato)][Fe(CO)3]2.",

author = "Whelan, \{Laura M.S.\} and Hall, \{Gabriel B.\} and Hernandez, \{Natalie V.M.\} and Evans, \{Dennis H.\} and Glass, \{Richard S.\} and Lichtenberger, \{Dennis L.\}",

year = "2011",

language = "English (US)",

journal = "ACS National Meeting Book of Abstracts",

issn = "0065-7727",

publisher = "American Chemical Society",

note = "241st ACS National Meeting and Exposition ; Conference date: 27-03-2011 Through 31-03-2011",

}

TY - JOUR

T1 - Electrochemical, structural and computational study of a diiron hydrogenase active site mimic for the catalytic production of hydrogen, [(μ-3,4-thiophenedithiolato)][Fe(CO)3]2

AU - Whelan, Laura M.S.

AU - Hall, Gabriel B.

AU - Hernandez, Natalie V.M.

AU - Evans, Dennis H.

AU - Glass, Richard S.

AU - Lichtenberger, Dennis L.

PY - 2011

Y1 - 2011

N2 - A new functional mimic, [(μ-3,4-thiophenedithiolato)][Fe(CO)3]2, 1, of [FeFe]hydrogenase was prepared and characterized including using photoelectron spectroscopy, electrochemistry, and DFT computations. 1 has a semi-reversible two-electron reduction at -1.3 V and catalyzes reduction of protons from weak acid to produce hydrogen in acetonitrile at -1.9 V vs Fc+/Fc. 1 features unique structural distortions in forming a rotated cation 2 as well as dianion 3. The behavior is compared and contrasted with that of the analogous [(μ-1,2-benzenedithiolato)][Fe(CO)3]2.

AB - A new functional mimic, [(μ-3,4-thiophenedithiolato)][Fe(CO)3]2, 1, of [FeFe]hydrogenase was prepared and characterized including using photoelectron spectroscopy, electrochemistry, and DFT computations. 1 has a semi-reversible two-electron reduction at -1.3 V and catalyzes reduction of protons from weak acid to produce hydrogen in acetonitrile at -1.9 V vs Fc+/Fc. 1 features unique structural distortions in forming a rotated cation 2 as well as dianion 3. The behavior is compared and contrasted with that of the analogous [(μ-1,2-benzenedithiolato)][Fe(CO)3]2.

UR - https://www.scopus.com/pages/publications/80051901768

UR - https://www.scopus.com/pages/publications/80051901768#tab=citedBy

M3 - Conference article

AN - SCOPUS:80051901768

SN - 0065-7727

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

T2 - 241st ACS National Meeting and Exposition

Y2 - 27 March 2011 through 31 March 2011

ER -

Electrochemical, structural and computational study of a diiron hydrogenase active site mimic for the catalytic production of hydrogen, [(μ-3,4-thiophenedithiolato)][Fe(CO)₃]₂

Abstract

ASJC Scopus subject areas

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