Spectroscopic And Computational Characterization Of 2-aza-1,3-butadiene, A Molecule Of Astrochemical Significance

Jiang, Ningjing

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https://hdl.handle.net/2142/116765 Copy

Description

Title

Spectroscopic And Computational Characterization Of 2-aza-1,3-butadiene, A Molecule Of Astrochemical Significance

Author(s)

Jiang, Ningjing

Contributor(s)

• Puzzarini, Cristina
• Dore, Luca
• Guillemin, J.-C.
• Alessandrini, Silvia
• Bizzocchi, Luca
• Melosso, Mattia

Issue Date

2022-06-21

Keyword(s)

Rotational structure/frequencies

Abstract

\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.3]{abstract.eps} \end{wrapfigure} Being N-substituted unsaturated species, azabutadienes are molecules of potential relevance in astrochemistry, ranging from the interstellar medium to Titan's atmosphere. 2-azabutadiene and butadiene share a similar conjugated $\pi$ system, thus allowing the investigation of the effects of heteroatom substitution. More interestingly, 2-azabutadiene can be used to proxy the abundance of interstellar butadiene. To enable future astronomical searches, the rotational spectrum of 2-azabutadiene has been investigated up to 330~GHz. Experiment has been supported and guided by an accurate computational characterization of the molecular structure, energetics, and spectroscopic properties of the two possible forms, \textit{trans} and \textit{gauche}. The \textit{trans} species, more stable by about 7~kJ/mol than \textit{gauche}-2-azabutadiene, has been experimentally observed and its rotational and centrifugal distortion constants obtained with remarkable accuracy, while theoretical estimates of the spectroscopic parameters are reported for \textit{gauche}-2-azabutadiene.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116765

DOI

https://doi.org/10.15278/isms.2022.TD05

Copyright and License Information

Copyright 2022 held by the authors

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