Title :

High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands

Author(s) :

Chawananon, Sathapana [Auteur]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]
Goubet, Manuel [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Pirali, Olivier [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Georges, Robert [Auteur]
Institut de Physique de Rennes [IPR]
Roucou, Anthony [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Hadj Said, Ikram [Auteur]
Instituto de Estructura de la Materia [IEM]
Université des Sciences et de la Technologie Houari Boumediene = University of Sciences and Technology Houari Boumediene [Alger] [USTHB]
Senent, Maria Luisa [Auteur]
Instituto de Estructura de la Materia [IEM]
Cuisset, A. [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Asselin, Pierre [Auteur correspondant]
De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies [MONARIS]

Journal title :

The Journal of Chemical Physics

Pages :

014308

Publisher :

American Institute of Physics

Publication date :

2024-07

ISSN :

0021-9606

HAL domain(s) :

Physique [physics]

English abstract : [en]

In the continuity of a previous jet-cooled rovibrational study of trans and cis conformers of 2-furfural in the mid-infrared region (700-1750 cm-1) [Chawananon et al., Molecules 28 (10), 4165 (2023)], the present work ...
Show more >In the continuity of a previous jet-cooled rovibrational study of trans and cis conformers of 2-furfural in the mid-infrared region (700-1750 cm-1) [Chawananon et al., Molecules 28 (10), 4165 (2023)], the present work investigates the far-infrared spectroscopy of 2-furfural using a long path absorption cell coupled to a high-resolution Fourier transform spectrometer and synchrotron radiation at the AILES beamline of the SOLEIL synchrotron. Guided by anharmonic calculations, vibrational energy levels and excited-state rotational constants are sufficiently predictive for a complete assignment of all fundamental and combination bands up to 700 cm-1, as well as the rovibrational analysis of 4 (1) low-frequency modes of trans-(cis-)2-furfural. A global rovibrational simulation, including far-infrared rovibrational lines and microwave and millimeter-wave rotational lines assigned in a previous study [Motiyenko et al., J. Mol. Spectrosc., 244, 9 (2007)] provides a reliable set of ground- and excited-state rotational parameters involving ring torsion, bending, and ring puckering modes of 2-furfural. In a second step, a rovibrational analysis of several hot band sequences, mainly involving the lowest frequency ring CHO torsion mode, is carried out. Reliable values of some anharmonic coefficients are obtained experimentally and could serve as a benchmark for validating advanced anharmonic calculations related to these large amplitude motions of flexible molecules.Show less >

Language :

Anglais

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL