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Journal Articles Journal of Physical Chemistry A Year : 2019

The Rotational Spectrum of the β-Cyanovinyl Radical: A Possible Astrophysical N-Heterocycle Precursor

Abstract

A fundamental question in the field of astro-chemistry is whether the molecules essential to life originated in the interstellar medium (ISM) and, if so, how they were formed. Nitrogen-containing heterocycles are of particular interest because of their role in biology, but to date no N-heterocycle has been detected in the ISM and it is unclear how and where such species might form. Recently, the β-cyanovinyl radical (HCCHCN) was implicated in the low temperature gas-phase formation of pyridine. While neutral vinyl cyanide (H 2 CCHCN) has been rotationally characterized and detected in the ISM, HCCHCN has not. Here we present the first theoretical study of all three cyanovinyl isomers at the CCSD(T)/ANO1 level of theory and the experimental rotational spectra of cis-and trans-HCCHCN, as well as those of their 15 N isotopologues, from 5 to 75 GHz. The observed spectra are in good agreement with calculations , and provide a basis for further laboratory and astronomical investigations of these radicals.
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Dates and versions

hal-02305395 , version 1 (04-10-2019)

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Sommer Johansen, M. A. Martin-Drumel, Kyle Crabtree. The Rotational Spectrum of the β-Cyanovinyl Radical: A Possible Astrophysical N-Heterocycle Precursor. Journal of Physical Chemistry A, 2019, 123 (24), pp.5171-5177. ⟨10.1021/acs.jpca.9b03798⟩. ⟨hal-02305395⟩
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