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L. Wianowski, Z.S. Hippe


Computer simulations of the reactions of melamine with reactive solvents (in English)


Polimery 1999, No 9, 597


DOI: dx.doi.org/10.14314/polimery.1999.597


Summary

Reactions with the reactive solvents, viz., hydroxymethyl derivatives of acetone, can help bring melamine into the solution. These solvents are synthesized by the exhaustive reaction of 1 mol acetone with 1-12 mols of formaldehyde. At the reactant ratio of 1:8 (by mols), adduct (II) is likely to form. Computer simulations using Ugi-Dugundji's matrix model [3] of constitutional chemistry, involving reaction enthalpies (calculated by Allen's algorithm [4] and correlation factors [5]), were used to decide between postulated reaction schemes A and B. The calculated reaction enthalpies -12 up to 6 kcal/mol, favor the reaction of (hydroxymethyl)melamine with (hydroxymethyl)acetone. The simulations confirmed that melamine could be dissolved in the reactive solvents according to scheme В which has been suggested in [2].


Keywords: melamine, reactive solvents obtained by acetone—formaldehyde reactions, hydroxymethyl derivatives of acetone, solubilization of melamine, computer simulations, reaction enthalpies, reaction mechanisms

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