Abstract.
The potential energy hypersurface of protonated glycine, GH+, has been investigated. The calculated G2(MP2) value for the proton affinity (PA) of glycine, PA calc=895kJ mol−1, is in good agreement with the experimental value which has been estimated to lie in the range 864kJ mol−1 < PA exp <891kJ mol−1. Ab initio quantum chemical calculations of relevant parts of the potential energy surface of GH+ give a reaction model which is consistent with the observed mass spectrometric fragmentation pattern. The lowest energy unimolecular reactions of GH+ are two distinct processes: (1) loss of CO, which has a substantial barrier for the reverse reaction, and (2) loss of CO plus H2O, which has no barrier for the reverse reaction.
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Received: 15 November 1996 / Accepted: 6 May 1997
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Uggerud, E. The unimolecular chemistry of protonated glycine and the proton affinity of glycine: a computational model. Theor Chem Acta 97, 313–316 (1997). https://doi.org/10.1007/s002140050266
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DOI: https://doi.org/10.1007/s002140050266