Rotational Spectroscopy of 2-Furoic Acid and Its Dimer: Conformational Distribution and Double Proton Tunneling.
carboxylic acid
conformational landscape
double proton transfer
non-covalent interaction
rotational spectroscopy
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
20 06 2022
20 06 2022
Historique:
revised:
06
04
2022
received:
17
03
2022
pubmed:
8
4
2022
medline:
23
6
2022
entrez:
7
4
2022
Statut:
ppublish
Résumé
Structural and tunneling properties of the 2-furoic acid (FA) monomer and dimer were investigated using rotational spectroscopy and DFT calculations. CREST, a conformational ensemble space exploration tool, was used to identify all possible low-energy conformations of the FA monomer and dimer, followed by the DFT geometry optimization and harmonic frequency calculations. Broadband rotational spectra in the 2-6 and 8-12 GHz regions were recorded in a supersonic jet expansion. The monomeric FA was found to exist dominantly as three different conformers: I, II, and III in a jet, with I and II taking on the cis-COOH configuration while III having the trans-COOH configuration. For the FA dimer, only the I-II conformer was observed experimentally, whereas the symmetric I-I and II-II conformers were not observed because of their zero dipole moments. The analysis of the splittings in the rotational transitions of I-II allowed one to extract the tunneling splitting to be 1056.0(12) MHz. The barrier height was determined to be ∼442 cm
Identifiants
pubmed: 35390214
doi: 10.1002/cphc.202200176
doi:
Substances chimiques
Furans
0
Protons
0
2-furoic acid
P577F6494A
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200176Subventions
Organisme : University of Alberta
Organisme : Natural Sciences and Engineering Research Council (NSERC) of Canada
Organisme : Compute/Calcul Canada
Organisme : Centro de Supercomputacion de Galicia (CESGA)
Organisme : Basque Government Egonlabur grant
Organisme : H. E. Gunning Research Fellowship
Organisme : Tier I Canada Research Chair in Chirality and Chirality Recognition
Informations de copyright
© 2022 Wiley-VCH GmbH.
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