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Computational study on the kinetics of the reaction between Ca and urea |
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| Authors: | Alvaro Cimas, Jos A. G mez, Otilia M , Manuel Y ez,Jean-Yves Salpin |
| Affiliation: | aDepartamento de Química C-IX, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain bUniversité d’Evry Val d’Essonne, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, Université d’Evry Val d’Essonne, CNRS UMR 8587, Bâtiment Maupertuis, Boulevard François Mitterrand, 91025 Evry Cedex, France |
| Abstract: | A computational study, in the framework of statistical kinetic theories, of the reaction of Ca2+ with urea has been carried out. The kinetically preferred products are NH3 + [CaOCNH]2+, which are the fifth products in order of stability. The second kinetically preferred products are , followed by [CaNH3]2++HNCO, whereas the most stable ones, and , appear only in residual quantities. These estimates are in agreement with the experimental evidence and provide a suitable mechanism to understand the competition between Coulomb explosion and neutral loss processes. |
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