ArticleInorganic chemistry2017
Experimental and DFT Investigations Reveal the Influence of the Outer Coordination Sphere on the Vibrational Spectra of Nickel-Substituted Rubredoxin, a Model Hydrogenase Enzyme.
Article in Inorganic chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Identifying the proton donor in electrocatalytic hydrogen evolution by a model hydrogenase.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2026Article
- Unique Metal-Ligand Proton Tautomerism Underlying the Reversible Electrocatalytic NADJournal of the American Chemical Society · 2026Article
- Synthesis, Properties, and Electrochemical Proton Reduction of a Homoleptic Tetrathiolato Ni-Site Model of [NiFe]-Hydrogenase.Inorganic chemistry · 2025Article
- Electrocatalytic Hydrogen Evolution using a Nickel-based Calixpyrrole Complex: Controlling the Secondary Coordination Sphere on an Electrode Surface.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- The underappreciated influence of ancillary halide on metal-ligand proton tautomerism.Chemical science · 2022Article
- Exploring Structure and Function of Redox Intermediates in [NiFe]-Hydrogenases by an Advanced Experimental Approach for Solvated, Lyophilized and Crystallized Metalloenzymes.Angewandte Chemie (International ed. in English) · 2021Article
- Light-driven catalysis with engineered enzymes and biomimetic systems.Biotechnology and applied biochemistry · 2020Review
- On the Nature of C(spJournal of the American Chemical Society · 2020Article
- The oxygen reactivity of an artificial hydrogenase designed in a reengineered copper storage protein.Dalton transactions (Cambridge, England : 2003) · 2020Article
- Redesign of a Copper Storage Protein into an Artificial Hydrogenase.ACS catalysis · 2019Article
- Understanding and Modulating Metalloenzymes with Unnatural Amino Acids, Non-Native Metal Ions, and Non-Native Metallocofactors.Accounts of chemical research · 2019Article
- Driving Protein Conformational Changes with Light: Photoinduced Structural Rearrangement in a Heterobimetallic Oxidase.Journal of the American Chemical Society · 2018Article
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5 authors.
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Abstract
Nickel-substituted rubredoxin (NiRd) is a functional enzyme mimic of hydrogenase, highly active for electrocatalytic and solution-phase hydrogen generation. Spectroscopic methods can provide valuable insight into the catalytic mechanism, provided the appropriate technique is used. In this study, we have employed multiwavelength resonance Raman spectroscopy coupled with DFT calculations on an extended active-site model of NiRd to probe the electronic and geometric structures of the resting state of this system. Excellent agreement between experiment and theory is observed, allowing normal mode assignments to be made on the basis of frequency and intensity analyses. Both metal-ligand and ligand-centered vibrational modes are enhanced in the resonance Raman spectra. The latter provide information about the hydrogen bonding network and structural distortions due to perturbations in the secondary coordination sphere. To reproduce the resonance enhancement patterns seen for high-frequency vibrational modes, the secondary coordination sphere must be included in the computational model. The structure and reduction potential of the Ni
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