RT info:eu-repo/semantics/article
T1 Formation of Protonated Glycine Isomers in the Interstellar Medium
A1 Sanz Novo, Miguel
A1 Largo Cabrerizo, Antonio
A1 Redondo Cristóbal, María del Pilar
A1 Barrientos Benito, María Carmen
K1 Astrochemistry
K1 Astroquímica
K1 Interstellar medium
K1 Medio interestelar
K1 Interstellar molecules
K1 Moléculas interestelares
K1 Interstellar medium structure
K1 Estructura del medio interestelar
AB A computational study of protonated glycine isomers with [H6C2O2N]+ molecular formula has been carried out. All of them are possible products of the reaction between protonated hydroxylamine and acetic acid. All reaction processes that could form the [H6C2O2N]+ isomers considered in this work are exothermic except for those initiated by the most stable isomer of protonated hydroxylamine which give CH3CONH2+OH and CH3COHNOH2+ isomers. The analysis of the potential energy surfaces corresponding to the reaction of protonated hydroxylamine and acetic acid has been focused on the most abundant products, namely, CH3CONH2+OH, CH3COONH3+, and CH3C(OH)+ONH2, obtained from a previous chemical dynamics simulations study. From this analysis we found that even if the reactions of formation of the CH3COONH3+ and the CH3C(OH)+ONH2 isomers are exothermic processes, significant activation barriers were found in the paths leading to these products. The only exothermic process (ΔE = −23.9 kcal mol–1 at the CCSD(T) level) with no net activation barrier was initiated by the high-energy isomer of protonated hydroxylamine, which leads to the CH3CONH2+OH isomer. Therefore, the formation of this isomer could be feasible under interstellar conditions from the reaction of the less stable isomer of protonated hydroxylamine and acetic acid. In addition, an analysis of their neutral counterparts, with [H5C2O2N] molecular formula, has been carried out. The relevant spectroscopic parameters for [H6C2O2N]+ and [H5C2O2N] isomers that could help in their laboratory or astronomical detection, by radioastronomy or infrared spectroscopy, are reported.
PB ACS Publications
SN 2472-3452
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/38287
UL http://uvadoc.uva.es/handle/10324/38287
LA eng
NO ACS Earth and Space Chemistry, 2019, vol. 3, n. 7. p. 1170-1181
NO Producción Científica
DS UVaDOC
RD 26-dic-2024