Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a Fe-II Linear Tetraphosphine Complex
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
CNR, Inst Chim Composti Organometallici ICCOM, Via Madonna Piano 10, I-50019 Florence, Italy..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-2729-0290
CNR, Inst Chim Composti Organometallici ICCOM, Via Madonna Piano 10, I-50019 Florence, Italy..
Show others and affiliations
2018 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 24, no 20, p. 5366-5372Article in journal (Refereed) Published
Abstract [en]

We present a theoretical extension of the previously published bicarbonate hydrogenation to formate and formic acid dehydrogenation catalysed by Fe-II complexes bearing the linear tetraphosphine ligand tetraphos-1. The hydrogenation reaction was found to proceed at the singlet surface with two competing pathways: A)H-2 association to the Fe-H species followed by deprotonation to give a Fe(H)(2) intermediate, which then reacts with CO2 to give formate. B)CO2 insertion into the Fe-H bond, followed by H-2 association and subsequent deprotonation. B was found to be slightly preferred with an activation energy of 22.8kcalmol(-1), compared to 25.3 for A. Further we have reassigned the Fe-H complex, as a Fe(H)(H-2), which undergoes extremely rapid hydrogen exchange.

Place, publisher, year, edition, pages
John Wiley & Sons, 2018. Vol. 24, no 20, p. 5366-5372
Keywords [en]
catalysis, CO2 hydrogenation, density functional theory, iron, reaction mechanisms
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-227226DOI: 10.1002/chem.201704927ISI: 000429703700044PubMedID: 29243870Scopus ID: 2-s2.0-85040864758OAI: oai:DiVA.org:kth-227226DiVA, id: diva2:1208989
Note

QC 20180521

Available from: 2018-05-21 Created: 2018-05-21 Last updated: 2018-05-21Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records BETA

Rinkevicius, ZilvinasAhlquist, Mårten S. G.

Search in DiVA

By author/editor
Rinkevicius, ZilvinasAhlquist, Mårten S. G.
By organisation
Theoretical Chemistry and Biology
In the same journal
Chemistry - A European Journal
Organic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 43 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf