1. Rotational Spectrum of the β‑Cyanovinyl Radical: A Possible Astrophysical N‑Heterocycle Precursor
- Author
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Johansen, Sommer L, Martin-Drumel, Marie-Aline, and Crabtree, Kyle N
- Subjects
Physical Sciences ,Chemical Sciences ,Atomic ,Molecular and Optical Physics ,Physical Chemistry ,Atomic ,Molecular ,Nuclear ,Particle and Plasma Physics ,Physical Chemistry (incl. Structural) ,Theoretical and Computational Chemistry ,Physical chemistry ,Theoretical and computational chemistry ,Atomic ,molecular and optical physics - Abstract
A fundamental question in the field of astrochemistry 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; however, 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 (H2CCHCN) 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 15N 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.
- Published
- 2019