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  Home > JCE Print > Journal of Chemical Education > Issues > 2006  > July  >
In the Classroom
Semiempirical and DFT Investigations of the Dissociation of Alkyl Halides
Jack R. Waas
Department of Chemistry, Bethel University, St. Paul, MN 55112-6999
Cover
July 2006
Vol. 83 No. 7
p. 1017
Abstract
Enthalpy changes corresponding to the gas phase heats of dissociation of 12 organic halides were calculated using two semiempirical methods, the Hartree–Fock method, and two DFT methods. These calculated values were compared to experimental values where possible. All five methods agreed generally with the expected empirically known trends in the dissociation of alkyl halides. Enthalpy changes were also calculated in aqueous solution and found to follow a very similar trend to the gas phase enthalpy changes.
More Information
*  Citation
 Waas, Jack R. J. Chem. Educ. 2006 83 1017.
*  Keywords
 Alkanes / Cycloalkanes; Computational Chemistry; Computer-Based Learning; Elimination Reactions; Mechanisms of Reactions; Molecular Modeling; Nucleophilic Substitution; Organic Chemistry; Reactive Intermediates; Second-Year Undergraduate; Thermodynamics; Upper-Division Undergraduate
*  History
 Created:
Last Updated:		 5/26/2006
5/26/2006
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