On the Heats of Formation of Alkanes*
Jenn–Huei Lii and Norman L. Allinger*
Department of Chemistry, Chemistry Annex, University of Georgia, Athens, Georgia 30602. *Responsible author.
Received April 21, 2009
Accepted August 11, 2009
Abstract
A broad diverse test set of alkanes and cycloalkanes previously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: Hartree–Fock, MP2, and MP4, and also by B3LYP and B3LYP + dispersion energy. Overall, three computational methods (MM4, MP4, and B3LYP + dispersion) yield results that are generally of experimental accuracy. These results are analyzed and compared in some detail.
Keywords: MM4, MP4, B3LYP, Dispersion Energy, Heats of Formation.
Resumen
Se describen los cálculos de calores de formación de un conjunto amplio y diverso de alcanos y cicloalcanos que habían sido estudiados previamente por el método MM4. En este trabajo se emplean diversos métodos de mecánica cuántica, entre ellos se encuentran: Hartree–Fock y MP4, así como B3LYP y B3LYP + energía de dispersión. De estos métodos de cálculo, los métodos computacionales MM4, MP4 y B3LYP + energía de dispersión proporcionan resultados que coinciden con los datos experimentales. Estos resultados se analizan y comparan detalladamente.
Palabras clave: MM4, MP4, B3LYP, Energía de dispersión, calores de formación.
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*We would like to dedicate this paper to the memory of the good friend and long term colleague of the senior author, Professor Ernest L. Eliel.
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