RT info:eu-repo/semantics/article
T1 Structure, spectroscopic signatures, and formation of hydroxy-azirine: a potential interstellar prebiotic molecule
A1 Redondo Cristóbal, María del Pilar
A1 Sanz Novo, Miguel
A1 Barrientos Benito, María Carmen
A1 Largo Cabrerizo, Antonio
K1 astrochemistry
K1 astrobiology
K1 molecular data
K1 molecular processes
K1 ISM:molecules
K1 ISM:general
AB 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.
PB Royal Astronomical Society
SN 0035-8711
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/65266
UL https://uvadoc.uva.es/handle/10324/65266
LA spa
NO Monthly Notices of the Royal Astronomical Society, Volume 520, Issue 2, April 2023, Pages 1659–1671
NO Producción Científica
DS UVaDOC
RD 11-jul-2024