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Theoretical Study of the Fragmentation of Glycine Radical Cation
Author(s) -
Lu HsiuFeng,
Li FengYin,
Lin S. H.
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300104
Subject(s) - chemistry , fragmentation (computing) , radical ion , glycine , ion , mass spectrum , cleavage (geology) , computational chemistry , stereochemistry , medicinal chemistry , organic chemistry , amino acid , biochemistry , geotechnical engineering , fracture (geology) , computer science , engineering , operating system
Using the CCSD(T)//B3LYP method with 6–31+G(d,p) basis sets, we report the preliminary result about four fragmentation reactions of glycine cation radical and propose possible mechanisms for several ion products found in glycine mass spectrum. There are intermediates in the reaction pathway of the fragmentation of glycine radical cation. Our result shows that the dominant fragmentation process arises from the C α ‐R cleavage by losing COOH, corresponding to the m/z 30 peck (NH 2 CH 2 + ). There are two reactions generating this fragment in the four fragmentation reactions discussed in this report.