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Bicarbonate Hydroge...
Bicarbonate Hydrogenation Catalyzed by Iron : How the Choice of Solvent Can Reverse the Reaction
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- Marcos, Rocio (author)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden.
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- Xue, Liqin (author)
- Uppsala universitet,KTH,Teoretisk kemi och biologi,Angstromlab, Angstrom Lab, Dept Chem, Uppsala, Sweden,Teoretisk kemi,KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden.
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- Sanchez-de-Armas, Rocio (author)
- Uppsala universitet,KTH,Teoretisk kemi och biologi,Uppsala Univ, Mat Theory Div, Dept Phys & Astron, Sweden,Materialteori,KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden.
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- Ahlquist, Mårten S. G. (author)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden.
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(creator_code:org_t)
- 2016-04-07
- 2016
- English.
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In: ACS Catalysis. - : American Chemical Society (ACS). - 2155-5435. ; 6:5, s. 2923-2929
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- bicarbonate hydrogenation
- formic acid synthesis
- tetradentate phosphine ligand
- iron
- density functional theory
- solvent influence
Publication and Content Type
- ref (subject category)
- art (subject category)
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