Role of Water, CO2, and Noninnocent Ligands in the CO2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions-Reference-Cited by-同舟云学术

Role of Water, CO2, and Noninnocent Ligands in the CO2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions

Published:2017-12-07 Issue:24 Volume:36 Page:4908-4919
ISSN:0276-7333
Container-title:Organometallics
language:en
Short-container-title:Organometallics

Author:

Praveen C. S.¹²^ORCID,Comas-Vives Aleix²^ORCID,Copéret Christophe²^ORCID,VandeVondele J.¹

Affiliation:

1. Nanoscale Simulations, Department of Materials, ETH Zurich Wolfgang-Pauli-Straße 27, 8093 Zurich, Switzerland

2. Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog Weg 1-5, 8093 Zurich, Switzerland

Funder

Schweizerischer Nationalfonds zur Forderung der Wissenschaftlichen Forschung

Publisher

American Chemical Society (ACS)

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.organomet.7b00761

Reference51 articles.

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4. Beyond Oil and Gas: The Methanol Economy

5. Kleij, A. W.InNew and Future Developments in Catalysis;Suib, S. L., Ed.Elsevier:Amsterdam, 2013; pp559–587.

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