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Redondo Cristóbal, María del Pilar Sanz Novo, Miguel Barrientos Benito, María Carmen Largo Cabrerizo, Antonio 2024-01-30T08:57:18Z 2024-01-30T08:57:18Z 2023 Monthly Notices of the Royal Astronomical Society, Volume 520, Issue 2, April 2023, Pages 1659–1671 0035-8711 https://uvadoc.uva.es/handle/10324/65266 10.1093/mnras/stad205 1659 2 1671 Monthly Notices of the Royal Astronomical Society 520 1365-2966 Producción Científica Hydroxy-azirine (C2H3NO) is a -OH derivative of azirine (C2H3N), molecule that has been the subject of several unfruitful searches in space. Hydroxy-azirine is an isomer of the detected prebiotic species methyl isocyanate, CH3NCO, and glycolonitrile, HOCH2CN, as well as the yet undetected imine acetaldehyde, NHCHCHO. However, the lack of preliminary spectroscopic data on hydroxy-azirine has prevented its astronomical search. The aim of this study is to provide high-level theoretical spectroscopic signatures of the most stable hydroxy-azirine isomers to enable their eventual interstellar search. A total of 12 isomers have been characterized for hydroxy-azirine and their isomerization processes have been analysed at the CCSD(T)-F12/cc-pVTZ-F12 level. The most stable structures are 3-hydroxy-2H-azirine (I) and 2-hydroxy-2H-azirine (II) in their syn- and anti-configurations, which are suggested as the most relevant candidates for laboratory and interstellar detection. To ease their identification by means of rotational spectroscopy, we report a set of the required spectroscopic parameters using state-of-the-art composite and coupled-cluster approaches. For astronomical purposes, we provide a complete line list for I-syn and I-antihydroxy-azirine up to 50 GHz, which takes the hyperfine structure into account, and will be essential to hunt for these interstellar candidates experimentally. In addition, anharmonic vibrational frequencies and intensities are reported to predict a trustworthy vibrational spectra and to estimate the vibrational partition function. Finally, we analyse the possibility of formation of hydroxy-azirine from the reaction of azirine with the hydroxyl radical in the gas-phase and on the surface of ices, finding for the latter a feasible formation route under interstellar conditions. Ministerio de Ciencia e Innovación (MICIN) / Agencia Estatal de Investigación (AEI): PID2020-117742GB-I00 (MICIN/AEI/10.13039/501100011033) Junta de Castilla y León: VA244P20 application/pdf eng Royal Astronomical Society Oxford University Press info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2023 The Author(s) Attribution-NonCommercial-NoDerivatives 4.0 Internacional Astroquímica Moléculas prebióticas Química física Química orgánica astrochemistry astrobiology molecular data molecular processes ISM:molecules ISM:general 2101 Cosmología y Cosmogonía 2210 Química Física 2306 Química Orgánica Structure, spectroscopic signatures, and formation of hydroxy-azirine: a potential interstellar prebiotic molecule info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion https://academic.oup.com/mnras/article/520/2/1659/6993082?login=true SI