Name
Title | ||
|---|---|---|
Heats of formation of organic molecules calculated by density functional theory: II. Alkanes. |
Abstract | ||
|---|---|---|
Heats of formation of alkanes have been calculated with an accuracy of better than 0.36 kcal/mol 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. (C) 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1421-1430, 1998. |
Year | DOI | Venue |
|---|---|---|
1998 | 10.1002/(SICI)1096-987X(199809)19:12<1421::AID-JCC8>3.0.CO;2-K | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
heat of formation,density functional theory,bond equivalents,group equivalents | Computational chemistry,Chemistry,Standard enthalpy of formation,Density functional theory,Organic molecules | Journal |
Volume | Issue | ISSN |
19 | 12 | 0192-8651 |
Citations | PageRank | References |
12 | 2.30 | 1 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Jan Labanowski | 1 | 12 | 2.30 |
| Lawrence R. Schmitz | 2 | 13 | 2.78 |
| Kuo-Hsiang Chen | 3 | 196 | 29.46 |
| Norman L. Allinger | 4 | 212 | 36.95 |