Investigation Of Pure Rotational Spectroscopy Of Ethynylbenzonitrile Isomers Using Chirped-pulse W-band Spectroscopy

Spaniol, Jean-Thibaut

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https://hdl.handle.net/2142/111140 Copy

Description

Title

Investigation Of Pure Rotational Spectroscopy Of Ethynylbenzonitrile Isomers Using Chirped-pulse W-band Spectroscopy

Author(s)

Spaniol, Jean-Thibaut

Contributor(s)

• Martin-Drumel, Marie-Aline
• Pirali, Olivier
• Lee, Kelvin

Issue Date

2021-06-24

Keyword(s)

Rotational structure/frequencies

Abstract

\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.14]{ETB234.eps} \end{wrapfigure} Simple aromatic molecules may be precursors for polycyclic aromatic hydrocarbons in space, and some of the simplest ones are now detected in the earliest stages of star formation [1]. Evidence of benzonitrile (C$_6$H$_5$--CN) in the interstellar medium [2] questions the presence of related aromatic nitriles and their ring-chain derivatives. In light of previous work [3] on phenylpropiolonitrile (C$_6$H$_5$--C$_3$N), we are investigating, by laboratory high-resolution studies, its ethynylbenzonitrile (HCC--C$_6$H$_4$--CN) derivatives where a --CN and a --CCH groups lie in ortho (2-ETB), meta (3-ETB) or para (4-ETB) positions. \smallskip The pure rotational spectrum of these compounds has been recorded at room temperature in the millimeter-wave domain using a chirped-pulse W-band (75--110 GHz) spectrometer. To facilitate spectral assignments, quantum chemical calculations have been performed using density functional theory at the $\omega$B97X-D/cc-pVQZ level of theory (geometry optimization, harmonic frequencies). We will report a description of the experimental set-up and of our assignment procedure. \bigskip \noindent [1] A.Burkhardt et al., Nature Astronomy 5, 181-187 (2021) \noindent [2] McGuire et al., Science 359, 202-205 (2018) \noindent [3] Z.Buchanan et al., Journal of Molecular Spectroscopy, in press (2021) \bigskip \noindent

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111140

DOI

10.15278/isms.2021.RA14

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