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Heats of formation of organic molecules by Ab Initio calculations: Carboxylic acids and esters

✍ Scribed by Norman L. Allinger; Lawrence R. Schmitz; Ioan Motoc; Charles Bender; Jan K. Labanowski

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 344 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130707

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✦ Synopsis

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 kcalimol. Heats of formation have been predicted for an additional seven compounds for which the experimental values are either unknown or suspect. 0 1992 by John Wiley & Sons, Inc.

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