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Article Dans Une Revue Chemical Physics Letters Année : 2008

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.
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Dates et versions

hal-00280969 , version 1 (08-10-2018)

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Alvaro Cimas, Jose A. Gamez, Otilia Mó, Manuel Yáñez, Jean-Yves Salpin. Computational study on the kinetics of the reaction between Ca2+ and Urea. Chemical Physics Letters, 2008, 456 (4-6), pp.156-161. ⟨10.1016/j.cplett.2008.03.042⟩. ⟨hal-00280969⟩

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