High-resolution Gas Phase Thz Spectroscopy Of The Catechol Low Frequency Modes Involving An Intramolecular Hydrogen Bond

Bruckhuisen, Jonas

Permalink

https://hdl.handle.net/2142/111198 Copy

Description

Title

High-resolution Gas Phase Thz Spectroscopy Of The Catechol Low Frequency Modes Involving An Intramolecular Hydrogen Bond

Author(s)

Bruckhuisen, Jonas

Contributor(s)

• Cuisset, Arnaud
• Martin-Drumel, Marie-Aline
• Goubet, Manuel
• Tran, Thi Thanh
• Bayoudh, Hamdi
• Jabri, Atef
• Roucou, Anthony
• Dhont, Guillaume

Issue Date

2021-06-24

Keyword(s)

Mini-symposium: Large Amplitude Motions

Abstract

1,2-Benzenediol, commonly known as catechol, was investigated, an ortho substituted aromatic volatile organic compound (VOC) with two hydroxyl groups which, due to tunneling between two symmetrically equivalent structures, can interchangeably act as donor and acceptor in a weak hydrogen bond \footnote{W. Caminati, S. Di Bernardo, \textit{J. Mol. Struct.}, \textbf{240}, 263-274 (1990).} . Catechol displays appreciable gas-phase reactivity and its monitoring in the atmosphere via rovibrational spectroscopy has a strong interest. We performed a rotationally resolved analysis of the “free” and “bonded” –OH torsion modes of the intramolecular H-bond 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).}. High level of theory anharmonic quantum chemistry calculations were required for the rovibrational assignement. Numerous series of hot bands involving the lowest vibrational energy modes are observed and a set of anharmonic parameters is proposed. Finally, using a 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. Splitting due to the tunneling were resolved for the free –OH torsion state and a global fit gathering the far-IR and millimeter-wave data provides the rotational parameters of the low-energy far-IR modes, especially those involving the intramolecular hydrogen bond.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111198

DOI

10.15278/isms.2021.RH09

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