Formation of a2+ ions of protonated peptides. An ab initio study.

@article{Paizs2000FormationOA,
  title={Formation of a2+ ions of protonated peptides. An ab initio study.},
  author={B{\'e}la Paizs and Zolt{\'a}n Szl{\'a}vik and Gy{\"o}rgy Lendvay and K{\'a}roly V{\'e}key and S{\'a}ndor Suhai},
  journal={Rapid communications in mass spectrometry : RCM},
  year={2000},
  volume={14 9},
  pages={
          746-55
        }
}
The mechanism of the formation of a2+ ions from b2+ ions occurring during fragmentation of protonated peptides is investigated using quantum chemical methods. The geometries of the stationary structures involved in two possible mechanisms, namely, a two-step mechanism via an open-chain acylium ion and a concerted pathway involving rupture of two covalent bonds of the cyclic isomer of the b2+ ion, as well as the energetics of the reactions, were calculated at the MP2 and B3LYP levels, both… CONTINUE READING
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