Rotational Spectrum Of 2-cyclopropylideneacetonitrile - A New Isomer Of Pyridine

Esselman, Brian J.

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https://hdl.handle.net/2142/111551 Copy

Description

Title

Rotational Spectrum Of 2-cyclopropylideneacetonitrile - A New Isomer Of Pyridine

Author(s)

Esselman, Brian J.

Contributor(s)

• McMahon, Robert J.
• Woods, R. Claude
• Kougias, Samuel M.

Issue Date

2021-06-24

Keyword(s)

Rotational structure/frequencies

Abstract

2-Cyclopropylideneacetonitrile (\chem{C_5H_5N}, C$_{s}$, $\mu$$_{a}$ = 4.4 D, $\mu$$_{b}$ = 1.2 D) is a nitrile-containing structural isomer of pyridine. While pyridine has not been detected in the interstellar medium, its nitrile-containing isomers remain attractive targets for spectroscopists and radioastronomers. We have recently generated 2-cyclopropylideneacetonitrile via a two-step synthesis and obtained its rotational spectrum from 130 – 360 GHz. We have assigned and least-squares fit several thousand observed transitions to A- and S-reduced, octic Hamiltonians with low statistical uncertainty ($\sigma$ less than 50 kHz). The work has yielded precise rotational constants that are in good agreement with their B3LYP and CCSD(T) values. The spectra of several vibrationally excited states have also been observed and assigned using their computed vibration-rotation interaction constants (A$_{0}$-A$_{v}$).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111551

DOI

10.15278/isms.2021.RA10

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