Abstract
A theoretical study of the reactions of CH 3NH 2 +/CH 3NH 3 + with formic acid has been carried out in order to clarify their role in the formation of glycine derivatives under the conditions of the interstellar medium. The possible intermediate species as well as the relevant transition states for these reactions were characterized at the MP2 level with the cc-pVTZ basis set. Energetic data were obtained at the CCSD(T) level employing the aug-cc-pVTZ basis set. Formation of protonated glycine is an exothermic process for the reaction of formic acid with CH 3NH 2 + (−2.5 kcal/mol at the CCSD(T) level) and a quasi-isoenergetic one for its reaction with CH 3NH 3 + (2.9 kcal/mol at the CCSD(T) level). However, in both cases a net activation barrier is found, suggesting that both processes are not allowed under interstellar conditions.
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