Searching for a nitrogen-heterocycle precursor: The rotational spectrum of the β-cyanovinyl radical
Johansen, Sommer L.
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https://hdl.handle.net/2142/104491
Description
Title
Searching for a nitrogen-heterocycle precursor: The rotational spectrum of the β-cyanovinyl radical
Author(s)
Johansen, Sommer L.
Contributor(s)
Crabtree, Kyle N.
Martin-Drumel, Marie-Aline
Issue Date
2019-06-19
Keyword(s)
Astrochemistry and astrobiology in the age of Atacama Large Millimeter/submillimeter Array (ALMA)
Abstract
While the rotational spectrum of vinyl cyanide (\ce{H2CCHCN}) was first published in 1959 and has been detected in molecular clouds Sgr B2(N) and TMC-1, the cis- and trans-$\beta$-cyanovinyl radicals (\ce{HCCHCN}, CV) not only have not been detected in the interstellar medium (ISM), their rotational spectra have not previously been reported. These radicals have been implicated in the low temperature, gas-phase formation of pyridine, making their study critical to questions of whether pyridine and other N-containing heterocycles can form in cold molecular clouds. Currently there have been no astronomical detections of N-heterocycles anywhere in the ISM. Here we present the theoretical equilibrium geometries calculated at the CCSD(T)/ANO1 level and the rotational spectra of both cis- and trans-$\beta$-CV from 5 to 80 GHz. These results will support future spectroscopy in the millimeter-wave region, astronomical searches, and kinetics and dynamics studies of N-heterocycle formation.
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