HEATS OF FORMATION OF ORGANIC-MOLECULES BY ABINITIO CALCULATIONS .1. ALIPHATIC-AMINES

A bond energy scheme has been developed and two previously existing schemes have been extended for the calculation of heats of formation of aliphatic amines using ab initio 6–31G* energies in place of experimental data. The results are in good agreement with those obtained experimentally and suggest that this method can be used to predict heats of formation of molecules of this class with an accuracy competitive with good quality experiments, and with probable errors of less than 1 kcal mol−1. Copyright © 1990 John Wiley & Sons Ltd.