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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.
Subject(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$_{v}$).
Issue Date:2021-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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