Laboratory rotational spectrum of acrylic acid and its isotopologues in the 6-18.5 GHz and 52-74.4 GHz frequency ranges
2014 (English)In: Journal of Molecular Spectroscopy, ISSN 0022-2852, E-ISSN 1096-083X, Vol. 295, 37-43 p.Article in journal (Refereed) Published
In order to facilitate the detection of acrylic acid in space, for which a possible mechanism of formation is proposed, we extended the measurements of the rotational spectrum of this molecule to the 6-18.5 GHz (time domain Fourier transform) and 52-74.4 GHz (frequency domain) ranges in supersonic expansions. 77 new lines were assigned to the s-cis conformer and 83 new lines to the s-trans conformer. In addition, the rotational spectra of the three single C-13 isotopologues have been measured in natural abundance for both conformers. High resolution measurements of the carboxylic deuterated isotopologues allowed for the determination of the deuterium nuclear quadrupole coupling constants. All the spectroscopic experimental parameters were compared to the ones obtained with quantum chemical methods at the MP2(fc)/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ levels of calculation.
Place, publisher, year, edition, pages
2014. Vol. 295, 37-43 p.
Acrylic acid, Molecular structure, Rotational spectroscopy, Supersonic expansion spectroscopy, Quantum mechanical calculations, Molecule detection in space, Astrochemistry
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:su:diva-101012DOI: 10.1016/j.jms.2013.11.003ISI: 000330260400007OAI: oai:DiVA.org:su-101012DiVA: diva2:699464
Italian MIUR 2010ERFKXL_001; University of Bologna; China Scholarships Council (CSC) 2014-02-272014-02-212014-02-27Bibliographically approved