An experimental and theoretical investigation of gas-phase reactions of Ca2+ with glycine

Inés Corral, Otilia Mó, Manuel Yáñez*, Jean Yves Salpin, Jeanine Tortajada, Damian Moran, Leo Radom

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

61 Citations (Scopus)


The gas-phase reactions between Ca2+ and glycine ([Ca(gly)] 2+) have been investigated through the use of mass spectrometry techniques and B3-LYP/cc-pWCVTZ density functional theory computations. The major peaks observed in the electrospray MS/MS spectrum of [Ca(gly)] 2+ correspond to the formation of the [Ca,C,O2,H] +, NH2CH2+, CaOH+, and NH2CH2CO+ fragment ions, which are produced in Coulomb explosion processes. The computed potential energy surface (PES) shows that not only are these species the most stable product ions from a thermodynamic point of view, but they may be produced with barriers lower than for competing processes. Carbon monoxide is a secondary product, derived from the unimolecular de composition of some of the primary ions formed in the Coulomb explosions. In contrast to what is found for the reactions of Ca 2+ with urea ([Ca-(urea)]2+), minimal unimolecular losses of neutral fragments are observed for the gas-phase fragmentation processes of [Ca(gly)]2+, which is readily explained in terms of the topological differences between their respective PESs.

Original languageEnglish
Pages (from-to)6787-6796
Number of pages10
JournalChemistry - A European Journal
Issue number26
Publication statusPublished - 6 Sept 2006
Externally publishedYes


  • Ab initio calculations
  • Amino acids
  • Calcium
  • Coulomb explosion
  • Gas-phase reactions
  • Mass spectrometry


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