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.
C. Calabrese, A. Vigorito, G. Feng, L.B. Favero, A. Maris, S. Melandri, et al. (2014). Laboratory rotational spectrum of acrylic acid and its isotopologues in the 6–18.5GHz and 52–74.4GHz frequency ranges. JOURNAL OF MOLECULAR SPECTROSCOPY, 295, 37-43 [10.1016/j.jms.2013.11.003].
Laboratory rotational spectrum of acrylic acid and its isotopologues in the 6–18.5GHz and 52–74.4GHz frequency ranges
CALABRESE, CAMILLA;VIGORITO, ANNALISA;FENG, GANG;MARIS, ASSIMO;MELANDRI, SONIA;CAMINATI, WALTHER
2014
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
