The reaction between NH3+ and CH3COOH: a possible process for the formation of glycine precursors in the interstellar medium

Details The reaction between NH3+ and CH3COOH: a possible process for the formation of glycine precursors in the interstellar medium The reaction between NH3+ and CH3COOH: a possible process for the formation of glycine precursors in the interstellar medium

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010a%26a...516a..79l&link_type=abstract

Astronomy and Astrophysics, Volume 516, id.A79

Biology

2

Astrochemistry, Astrobiology, Molecular Processes, Molecular Data, Methods: Numerical

Scientific paper

Context. The formation of glycine is strongly relevant to our understanding of the interstellar medium and is most accuretely studied computationally. Aims: We carry out a theoretical study of the reactions between the radical cation of ammonia and CH3COOH/CH2COOH as possible processes leading to glycine derivatives. Methods: The gas-phase reactions were theoretically studied using ab initio methods. We employed the second-order Moller-Plesset level in conjunction with the cc-pVTZ basis set. In addition, the electronic energies were refined by means of single-point calculations at the CCSD(T) level on the MP2/cc-pVTZ geometries with the aug-cc-pVTZ basis set. Results: We report accurate potential energy surfaces for the reactions considered in this work. The different intermediate species as well as the most relevant transition states for these reactions are characterized. Conclusions: Formation of protonated glycine from the reaction of NH3+ with acetic acid is an exothermic (-9.15 kcal/mol at CCSD(T) level) barrier free process. However, the results obtained indicate that the hydrogen-transfer process forming NH4+ and CH2COOH is clearly the dominating path, in agreement with the experimental evidence. The formation of ionized glycine from the reaction of product CH2COOH with NH3+ is a quasi-isoenergetic (2.03 kcal/mol at CCSD(T) level) barrier free process that leads to a highly stable intermediate: protonated glycine.

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