Open AccessOn the Heats of Formation of Alkanes
Author(s) -
JennHuei Lii,
Norman L. Allinger
Publication year - 2019
Publication title -
journal of the mexican chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.172
H-Index - 22
ISSN - 2594-0317
DOI - 10.29356/jmcs.v53i3.990
Subject(s) - standard enthalpy of formation , yield (engineering) , dispersion (optics) , thermodynamics , chemistry , mathematics , computational chemistry , materials science , physics , quantum mechanics
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.