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Norman L. Allinger ;Journal of the Mexican Chemical Society 2009, 53 (3)

Autor: Jenn-Huei Lii

Fuente: http://www.redalyc.org/


Introducción



Journal of the Mexican Chemical Society ISSN: 1870-249X editor.jmcs@gmail.com Sociedad Química de México México Lii, Jenn-Huei; Allinger, Norman L. On the Heats of Formation of Alkanes Journal of the Mexican Chemical Society, vol.
53, núm.
3, julio-septiembre, 2009, pp.
96-107 Sociedad Química de México Distrito Federal, México Available in: http:--www.redalyc.org-articulo.oa?id=47512154004 How to cite Complete issue More information about this article Journals homepage in redalyc.org Scientific Information System Network of Scientific Journals from Latin America, the Caribbean, Spain and Portugal Non-profit academic project, developed under the open access initiative J.
Mex.
Chem.
Soc.
2009, 53(3), 96-107 © 2009, Sociedad Química de México ISSN 1870-249X Article On the Heats of Formation of Alkanes¹ Jenn-Huei Lii and Norman L.
Allinger* Department of Chemistry, Chemistry Annex, University of Georgia, Athens, Georgia 30602 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 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: HartreeFock, 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 energ...





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