Abstract
The semi-empirical AM1 method has been employed to calculate the dynamics of hydrolysis of nitrourea in neutral, acidic and alkaline solutions. The geometries have been fully optimized for reactant, activated and product complexes for the hydrolysis reactions. In neutral and acidic media, the activated complexes have a four-membered ring structure, and the reaction-coordinated eigenvectors show heavy-atom reorganization and proton transfer to be truly concerted in both cases. In alkaline medium, the hydrolysis also involves the activated complex. In order to determine the influence of solvent on the hydrolysis, the reaction between one water molecule and nitrourea in neutral solution catalyzed by another molecule of water was also calculated. The results showed that one water molecule reduces the AM1 reaction barrier by 31.5 kJ mol −1 by virtue of increased hydrogen bonding in the cyclic six-membered activated complex.
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