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Heats of formation of organic molecules calculated by density functional theory: II. Alkanes

✍ Scribed by Labanowski, Jan; Schmitz, Lawrence; Chen, Kuo-Hsiang; Allinger, Norman L.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
160 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

Heats of formation of alkanes have been calculated with an accuracy of better than 0.36 kcalrmol by using the total energy calculated by density functional theory, plus bond and group equivalents and statistical mechanical corrections. The necessary equivalents were assigned to bonds and groups in molecules. Once such equivalents have been derived from the fit to available experimental values for a large and diverse set of compounds, they can be used to predict heats of formation for compounds of the same class for which these quantities are not experimentally available. Expanding the method to a new class of compounds requires that only new groups of equivalents for that class be added to the scheme. This provides a path for the systematic expansion of the model to new classes of compounds, and gives us a computational method for getting around the lack of experimental information about systems of interest.

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