ISSN:
1432-2234
Keywords:
Key words: Protonated glycine
;
Proton affinity
;
Unimolecular reactions
;
Mass spectrometry
;
Ab inito
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050266
Permalink
