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Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Angstromlab, Angstrom Lab, Dept Chem, Uppsala, Sweden.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Uppsala Univ, Mat Theory Div, Dept Phys & Astron, Sweden.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2016 (English)In: ACS Catalysis, ISSN 2155-5435, E-ISSN 2155-5435, Vol. 6, no 5, 2923-2929 p.Article in journal (Refereed) PublishedText
Abstract [en]

Here we report a mechanism study of the hydrogenation of bicarbonate by tetradentate phosphines iron-complexes. It is an extension of our recent study on the reverse reaction by the same type of complexes [Chem.-Eur. J. 2013, 19, 11869], with special emphasis herein on the effects of the choice of solvent. By using density functional theory we have located the most plausible mechanism and have found remarkable effects of the solvent on the reversibility of this reaction. We predict that the solvent used in experiment, MeOH, for the hydrogenation of bicarbonate to formate could be replaced to enhance the activity of the system. There is a direct correlation of the solubility of the base to favor or disfavor the hydrogenation of bicarbonate to formate.

Place, publisher, year, edition, pages
2016. Vol. 6, no 5, 2923-2929 p.
Keyword [en]
bicarbonate hydrogenation, formic acid synthesis, tetradentate phosphine ligand, iron, density functional theory, solvent influence
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-188445DOI: 10.1021/acscatal.6b00071ISI: 000375894500023OAI: oai:DiVA.org:kth-188445DiVA: diva2:937309
Funder
Swedish Research Council
Note

QC 20160615

Available from: 2016-06-15 Created: 2016-06-10 Last updated: 2016-06-15Bibliographically approved

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Marcos, RocioXue, LiqinSanchez-de-Armas, RocioAhlquist, Mårten S. G.
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