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

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

Content Provider	MDPI
Author	Bruckhuisen, Jonas Dhont, Guillaume Roucou, Anthony Jabri, Atef Bayoudh, Hamdi Tran, Thi Goubet, Manuel Martin-Drumel, Marie-Aline Cuisset, Arnaud
Copyright Year	2021
Description	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.
Starting Page	3645
e-ISSN	14203049
DOI	10.3390/molecules26123645
Journal	Molecules
Issue Number	12
Volume Number	26
Language	English
Publisher	MDPI
Publisher Date	2021-06-15
Access Restriction	Open
Subject Keyword	Molecules Atomic, Molecular and Chemical Physics Catechol Intramolecular Hydrogen Bond Rovibrational Spectroscopy Terahertz Low-frequency Modes
Content Type	Text
Resource Type	Article

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