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- W2056549106 abstract "Ab initio Hartree–Fock (HF/6-31G(d,p)) and density functional theory (B3LYP/6-31G(d,p)) methods have been used to study the cationic fragmentation of b3 ions in order to deepen our mechanistic understanding of the process. The calculated results show that some b3 ions (both the oxazolone ions formed by cyclization of the nominal acylium ions CH3CONHCH2CONHCH2CO+ and H2NCH2CONHCH2CONHCH2CO+) can be fragmented into b2 ion only indirectly. In other words, these two decompositions of cationic b3 ions into b2 ions proceed via a multi-step mechanism. The electron density distributions of the main stationary points of the reactions have been analyzed by the theory of atoms in molecules, in addition to the energetics of the fragmentation." @default.
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- W2056549106 date "2004-04-01" @default.
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- W2056549106 title "A computational study of the fragmentation of b3 ions derived from protonated peptides" @default.
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- W2056549106 doi "https://doi.org/10.1016/j.theochem.2003.12.033" @default.
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