| Title: | Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation |
| Author(s): | Bruckhuisen J; Chawananon S; Kleiner I; Roucou A; Dhont G; Bracquart C; Asselin P; Cuisset A; |
| Address: | "LPCA, Laboratoire de Physico-Chimie de l'Atmosphere, Universite du Littoral Cote d'Opale, UR4493, F-59140 Dunkerque, France. CNRS, MONARIS, UMR8233, Sorbonne ge, 4 Pl Jussieu, F-75005 Paris, France. CNRS UMR 7583, Laboratoire Interuniversitaire des Systemes Atmospheriques, Universite Paris Cite and Universite Paris Est Creteil, F-75013 Paris, France" |
| DOI: | 10.3390/molecules27113591 |
| ISSN/ISBN: | 1420-3049 (Electronic) 1420-3049 (Linking) |
| Abstract: | "Methylfurans are methylated aromatic heterocyclic volatile organic compounds and primary or secondary pollutants in the atmosphere due to their capability to form secondary organic aerosols in presence of atmospheric oxidants. There is therefore a significant interest to monitor these molecules in the gas phase. High resolution spectroscopic studies of methylated furan compounds are generally limited to pure rotational spectroscopy in the vibrational ground state. This lack of results might be explained by the difficulties arisen from the internal rotation of the methyl group inducing non-trivial patterns in the rotational spectra. In this study, we discuss the benefits to assign the mm-wave rotational-torsional spectra of methylfuran with the global approach of the BELGI-Cs code compared to local approaches such as XIAM and ERHAM. The global approach reproduces the observed rotational lines of 2-methylfuran and 3-methylfuran in the mm-wave region at the experimental accuracy for the ground vt=0 and the first torsional vt=1 states with a unique set of molecular parameters. In addition, the V3 and V6 parameters describing the internal rotation potential barrier may be determined with a high degree of accuracy with the global approach. Finally, a discussion with other heterocyclic compounds enables the study of the influence of the electronic environment on the hindered rotation of the methyl group" |
| Keywords: | Atmosphere Furans/*chemistry Isomerism Spectrum Analysis *Vibration *Volatile Organic Compounds excited torsional states internal rotation local vs.global approaches methylfuran mm-wave spectroscopy; |
| Notes: | "MedlineBruckhuisen, Jonas Chawananon, Sathapana Kleiner, Isabelle Roucou, Anthony Dhont, Guillaume Bracquart, Colwyn Asselin, Pierre Cuisset, Arnaud eng ANR-11-LABX-0005-01/Agence Nationale de la Recherche/ Switzerland 2022/06/11 Molecules. 2022 Jun 2; 27(11):3591. doi: 10.3390/molecules27113591" |
