Computational study on the kinetics of the reaction between Ca2+ and Urea
Résumé
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 [CaNH2+ + [NH2CO]+, followed by CaNH3]2+ +HNCO, whereas the most stable ones, NH4+ + [CaNCO]+ and NH4+ + [CaOCN]+, 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.
Domaines
Chimie-Physique [physics.chem-ph]Origine | Fichiers produits par l'(les) auteur(s) |
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