Rotational spectrum of the $β$-cyanovinyl radical: A possible astrophysical N-heterocycle precursor


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, 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 (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.

The Journal of Physical Chemistry A
Marie-Aline Martin-Drumel
Marie-Aline Martin-Drumel

My research interests focus on molecular spectroscopy of stable molecules and reactive species, and its applications for astrophysics and physical-chemistry.