Title :

Intramolecular H-Bond Dynamics of Catechol Investigated by THz High-Resolution Spectroscopy of Its Low-Frequency Modes

Author(s) :

Bruckhuisen, Jonas [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Dhont, Guillaume [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Roucou, Anthony [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Jabri, Atef [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Bayoudh, Hamdi [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Tran, Thi [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]
Goubet, Manuel [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Martin-Drumel, Marie-Aline [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Cuisset, Arnaud [Auteur]
Laboratoire de Physico-Chimie de l'Atmosphère [LPCA]

Journal title :

Molecules

Pages :

3645

Publisher :

MDPI

Publication date :

2021

ISSN :

1420-3049

English keyword(s) :

catechol
intramolecular hydrogen bond
rovibrational spectroscopy
terahertz
low frequency modes

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

Catechol is an oxygenated aromatic volatile organic compound and a biogenic precursor of secondary organic aerosols. Monitoring this compound in the gas phase is desirable due to its appreciable reactivity with tropospheric ...
Show more >Catechol is an oxygenated aromatic volatile organic compound and a biogenic precursor of secondary organic aerosols. Monitoring this compound in the gas phase is desirable due to its appreciable reactivity with tropospheric ozone. From a molecular point of view, this molecule is attractive since the two adjacent hydroxy groups can interchangeably act as donor and acceptor in an intramolecular hydrogen bonding due to the tunnelling between two symmetrically equivalent structures. Using synchrotron radiation, we recorded a rotationally-resolved Fourier Transform far-infrared (IR) spectrum of the torsional modes of the free and bonded -OH groups forming the intramolecular hydrogen bond. Additionally, the room temperature, pure rotational spectrum was measured in the 70–220 GHz frequency range using a millimeter-wave spectrometer. The assignment of these molecular transitions was assisted by anharmonic high-level quantum-chemical calculations. In particular, pure rotational lines belonging to the ground and the four lowest energy, vibrationally excited states were assigned. Splitting due to the tunnelling was resolved for the free -OH torsional state. A global fit combining the far-IR and millimeter-wave data provided the spectroscopic parameters of the low-energy far-IR modes, in particular those characterizing the intramolecular hydrogen bond dynamics.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