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Heats of formation of organic molecules by Ab Initio calculations: Carboxylic acids and esters
Author(s) -
Allinger Norman L.,
Schmitz Lawrence R.,
Motoc Ioan,
Bender Charles,
Labanowski Jan K.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130707
Subject(s) - ab initio , computational chemistry , chemistry , organic molecules , molecule , ab initio quantum chemistry methods , organic chemistry
A bond and group equivalent scheme that allows the calculation of heats of formation for carboxylic acids and esters from ab initio 6‐31G* energies has been developed. For a group of 16 compounds, the rms error for the calculated heats of formation was 0.64 kcal/mol. Heats of formation have been predicted for an additional seven compounds for which the experimental values are either unknown or suspect. © 1992 by John Wiley & Sons, Inc.