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Article Dans Une Revue Journal of Physical Chemistry A Année : 2004

Gas-phase reactions between urea and Ca2+: the importance of Coulomb explosions

Résumé

The gas-phase reactions between urea and Ca 2+ have been investigated by means of electrospray mass spectrometry techniques. The MS/MS spectra of [Ca(urea)] 2+ and [Ca(urea-H)] + complexes show that both ions decompose by losing NH 3 and HNCO. However, for the [Ca(urea)] 2+ system, additional intense peaks are observed at m/z 44, 56 and 82. Density functional theory calculations at the B3-LYP/cc-pWCVTZ level have been used to help rationalize these observations, through an examination of the structures and bonding characteristics of the various stationary points on the [Ca(urea)] 2+ and [Ca(urea-H)] + potential energy surfaces (PESs). Analysis of the topology of these PESs allows mechanisms to be proposed for the loss of § Universidad
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Dates et versions

hal-00068622 , version 1 (05-10-2018)

Identifiants

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Inés Corral, Otilia Mó, Manuel Yáñez, Jean-Yves Salpin, Jeanine Tortajada, et al.. Gas-phase reactions between urea and Ca2+: the importance of Coulomb explosions. Journal of Physical Chemistry A, 2004, 108 (46), pp.10080-10088. ⟨10.1021/jp046624z⟩. ⟨hal-00068622⟩
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