GAS PHASE THz SPECTROSCOPY OF CATECHOL: HIGH-RESOLUTION ANALYSIS OF THE LOW FREQUENCY MODES INVOLVING AN INTRAMOLECULAR HYDROGEN BOND

Dhont, Guillaume

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https://hdl.handle.net/2142/107662 Copy

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Title

GAS PHASE THz SPECTROSCOPY OF CATECHOL: HIGH-RESOLUTION ANALYSIS OF THE LOW FREQUENCY MODES INVOLVING AN INTRAMOLECULAR HYDROGEN BOND

Author(s)

Dhont, Guillaume

Contributor(s)

Martin-Drumel, Marie-Aline ; Tran, Thi Thanh; Bayoudh, Hamdi ; Roucou, Anthony ; Jabri, Atef ; bruckhuisen, Jonas ; Cuisset, Arnaud

Issue Date

23-Jun-20

Keyword(s)

Mini-symposium: Large Amplitude Motions

Abstract

1,2-Benzenediol, commonly known as catechol, is emitted directly from biomass burning as well as produced in the atmosphere through the gas-phase reaction of benzene and phenol with OH radicals.\footnote{Z. Finewax, J. A. de Gouw, P. J. Ziemann, \textit{Environ. Sci. Technol.} \textbf{52}, 1981-1989 (2018).} Catechol displays appreciable gas-phase reactivity and its monitoring in the atmosphere via rovibrational spectroscopy has a strong interest. From a molecular point of view, catechol is interesting because its two vicinal hydroxyl groups can act interchangeably as both hydrogen donors and acceptors in internal hydrogen bonding.\footnote{W. Caminati, S. Di Bernardo, \textit{J. Mol. Struct.}, \textbf{240}, 263-274 (1990).} We performed a rotationally resolved analysis of the low-frequency out of plane bending modes of the intramolecular H-bond of catechol. Using synchrotron-based FT-Far-IR spectroscopy at the AILES beamline of SOLEIL\footnote{J.B. Brubach, L. Manceron, M. Rouzieres, O. Pirali, D. Balcon, F. K. Tchana, V. Boudon, M. Tudorie, T. Huet, A. Cuisset, P. Roy, \textit{AIP Conf. Proc.} \textbf{1214}, 81–84 (2009).} and high level of theory anharmonic quantum chemistry calculations, we have fully resolved and analyzed the rovibrational structures of the -OH acceptor and -OH donor torsional bands. Numerous hot bands involving the lowest vibrational energy modes are observed and an attempt of assignment is performed. Finally, using a versatile millimeter-wave spectrometer,\footnote{G. Mouret, M. Guinet, A. Cuisset, L. Croiz\'e, S. Eliet, R. Bocquet, F. Hindle, \textit{IEEE Sens. J.} \textbf{13}, 133-138 (2013).} the room temperature Doppler limited rotational spectrum of catechol has been measured in the 70-220 GHz frequency range. Pure rotational lines belonging to the ground and the four lowest energy vibrationally excited states have been assigned and a global fit gathering the far-IR and millimeter-wave data provides the rotational and centrifugal distorsion constants of the different far-IR modes involving the intramolecular hydrogen bond.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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http://hdl.handle.net/2142/107662

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