DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe2(S2C3H6)(CO)6: A Simple Functional Model of the [FeFe] Hydrogenase Active Site-Reference-Cited by-同舟云学术

DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe2(S2C3H6)(CO)6: A Simple Functional Model of the [FeFe] Hydrogenase Active Site

Published:2009-04-20 Issue:19 Volume:113 Page:5657-5670
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Bertini Luca¹,Greco Claudio¹,De Gioia Luca¹,Fantucci Piercarlo¹

Affiliation:

1. Department of Biotechnology and Biosciences, Universitá degli Studi di Milano—Bicocca, Piazza della Scienza 2, 20126 Milan, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp809347h

Reference61 articles.

1. X-ray Crystal Structure of the Fe-Only Hydrogenase (CpI) from Clostridium pasteurianum to 1.8 Angstrom Resolution

2. Dithiomethylether as a Ligand in the Hydrogenase H-Cluster

3. Crystallographic and FTIR Spectroscopic Evidence of Changes in Fe Coordination Upon Reduction of the Active Site of the Fe-Only Hydrogenase from Desulfovibrio desulfuricans

4. The active site of the [FeFe]-hydrogenase from Desulfovibrio desulfuricans. II. Redox properties, light sensitivity and CO-ligand exchange as observed by infrared spectroscopy

5. Infrared Studies of the CO-Inhibited Form of the Fe-Only Hydrogenase from Clostridium pasteurianum I: Examination of Its Light Sensitivity at Cryogenic Temperatures

Cited by 29 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. An unexpected leading role for [Fe2(CO)6(μ-pdt)] in our understanding of [FeFe]-H2ases and the search for clean hydrogen production;Coordination Chemistry Reviews;2023-09

2. The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation;Inorganics;2021-02-09

3. Photochemistry and photoinhibition of the H-cluster of FeFe hydrogenases;Sustainable Energy & Fuels;2021

4. Catalytic H2 evolution/oxidation in [FeFe]-hydrogenase biomimetics: account from DFT on the interplay of related issues and proposed solutions;New Journal of Chemistry;2020

5. On the photochemistry of Fe2 (edt)(CO)4 (PMe3 )2 , a [FeFe]-hydrogenase model: A DFT/TDDFT investigation;International Journal of Quantum Chemistry;2017-11-21