Computational study on the kinetics of the reaction between Ca2+ and urea

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 [ CaNH 2 + ] + [ NH 2 CO ] + , followed by [ CaNH 3 ] 2 + + HNCO , whereas the most stable ones, NH 4 + + [ CaNCO ] + and NH 4 + + [ 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.