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Issue 33, 2021

Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

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Abstract

Quantum chemical approaches today are a powerful tool to study the properties and reactivity of metalloenzymes. In the field of solar fuels research these involve predominantly photosystem II and hydrogenases, which catalyze water oxidation and hydrogen evolution, as well as related biomimetic and bio-inspired models. Theoretical methods are extensively used to better comprehend the nature of catalytic intermediates, establish important structure–function and structure–property correlations, elucidate functional principles, and uncover the catalytic activity of these complex systems by unravelling the key steps of their reaction mechanism. Computations in the field of water oxidation and hydrogen evolution are used as predictive tools to elucidate structures, explain and synthesize complex experimental observations from advanced spectroscopic techniques, rationalize reactivity on the basis of atomistic models and electronic structure, and guide the design of new synthetic targets. This feature article covers recent advances in the application of quantum chemical methods for understanding the nature of catalytic intermediates and the mechanism by which photosystem II and hydrogenases achieve their function, and points at essential questions that remain only partly answered and at challenges that will have to be met by future advances and applications of quantum and computational chemistry.

Graphical abstract: Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

Article information


Submitted
05 Feb 2021
Accepted
19 Mar 2021
First published
19 Mar 2021

This article is Open Access

Chem. Commun., 2021,57, 3952-3974
Article type
Feature Article

Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

M. Orio and D. A. Pantazis, Chem. Commun., 2021, 57, 3952 DOI: 10.1039/D1CC00705J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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