Salts of ethylenediamine and diethylenetriamines: modeling of crystal structure and estimation of enthalpies of formation

Abstract

Based on quantum chemistry methods and atom-atom potentials, the molecular and crystal structures of a number of salts of diamines and triamines (ethylenediamine, diethylenetriamine, 4-methyldiethylenetriamine, and 4-nitrodiethylenetriamine) were modeled. New polymorphic modifications of salts were predicted. The thermochemical parameters of the compounds were assessed. The calculated enthalpies of formation in the solid phase coincide well with the experimental data known for some compounds.