Title: Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers

Authors: Silvia Alessandrini, Mattia Melosso, Víctor M. Rivilla, Luca Bizzocchi, Cristina Puzzarini

DOI: https://doi.org/10.3390/molecules28073226

Date: 04/04/2023

Working Group: WG5

Grant Period: GP1

Grant Period Goal (number): GAPG 6

Covered deliverables from the MoU (number): 13 -14

Countries involved: Italy – Spain

Number of female/young/ITC coauthors: 2

Abstract: The C3H3NO family of isomers is relevant in astrochemistry, even though its members are still elusive in the interstellar medium. To identify the best candidate for astronomical detection within this family, we developed a new computational protocol based on the minimum-energy principle. This approach aims to identify the most stable isomer of the family and consists of three steps. The first step is an extensive investigation that characterizes the vast number of compounds having the C3H3NO chemical formula, employing density functional theory for this purpose. The second step is an energy refinement, which is used to select isomers and relies on coupled cluster theory. The last step is a structural improvement with a final energy refinement that provides improved energies and a large set of accurate spectroscopic parameters for all isomers lying within 30 kJ mol-1 above the most stable one. According to this protocol, vinylisocyanate is the most stable isomer, followed by oxazole, which is about 5 kJ mol-1 higher in energy. The other stable species are pyruvonitrile, cyanoacetaldehyde, and cyanovinylalcohol. For all of these species, new computed rotational and vibrational spectroscopic data are reported, which complement those already available in the literature or fill current gaps.


Share this article, choose your platform!