Background and Objective: For the alkyl and aryl derivatives of five-membered
nitrogen-containing heterocyclic compounds a good correlation has been found between the
experimental values of the enthalpy of formation of these compounds in the condensed state
and the values calculated using semi-empirical quantum-chemical method PM3.
Conclusion: A comparison of the proposed method with that of additive deposits and QSPR
was made. Linear regression equation derived on the basis of correlation was used to predict
the enthalpy of formation of compounds under consideration.
Keywords: Heat of formation, condensed state, five-membered nitrogen-containing heterocyclic rings,
semi-empirical quantum-chemical calculation methods, correlation, regression.
Rights & PermissionsPrintExport