@article{7333,
  author = {U. H. Verkerk and J. F. Zhao and M. J. van Stipdonk and B. J. Bythell and J. Oomens and A. C. Hopkinson and K. M. Siu},
  title = {Structure of the [M+H-H2O](+) Ion from Tetraglycine: A Revisit by Means of Density Functional Theory and Isotope Labeling},
  abstract = {Collision-induced dissociations of protonated O-18-labeled tetraglycines labeled separately at either the first or the second amide bond established that water loss from the backbone occurs from the N-terminal residue. Density functional theory at B3LYP/6-311++G(d,p) predicted that the low-energy [G(4) + H - H2O](+) product ion is an NI-protonated 3,5-dihydro-4H-imidazol-4-one. The ion at the lowest energy, III, is 24.8 kcal mol(-1) lower than the protonated oxazole structure, II, proposed by Bythell et al.(J. Phys. Chem A 2010, 114, 5076-5082). In addition, structure III has a predicted IR spectrum that provides a better match with the published experimental IRMPD spectrum than that of structure II.},
  year = {2011},
  journal = {Journal of Physical Chemistry A},
  volume = {115},
  pages = {6683-6687},
  month = {Jun},
  isbn = {1089-5639},
  doi = {10.1021/jp202820h},
  language = {English},
}