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Heats of formation of organic molecules by ab initio calculations. 1. Aliphatic amines
Author(s) -
Allinger Norman L.,
Schmitz Lawrence R.,
Motoc I.,
Bender C.,
Labanowski J. K.
Publication year - 1990
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610031106
Subject(s) - chemistry , standard enthalpy of formation , ab initio , molecule , computational chemistry , organic molecules , ab initio quantum chemistry methods , thermodynamics , thermochemistry , organic chemistry , physics
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 .