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  Home > JCE Print > Journal of Chemical Education > Issues > 1999  > February  >
Information • Textbooks • Media • Resources
The Calculation of Standard Enthalpies of Formation of Alkanes: Illustrating Molecular Mechanics and Spreadsheet Programs
Eric Leigh Hawk
Department of Chemistry and Physics, State University of New York, College at Old Westbury, Old Westbury, NY 11568
Cover
February 1999
Vol. 76 No. 2
p. 278
Abstract
How group increment methods may be used to predict standard enthalpies of formation of alkanes is outlined as an undergraduate computational chemistry experiment. The experiment requires input and output data sets. Although users may create their own data sets, both sets are provided. The input data set contains experimentally determined gas-phase standard enthalpies of formation and calculated steric energies for 10 alkanes. The steric energy for an alkane is calculated via a Molecular Mechanics approach employing Allinger's MM3 force field. Linear regression analysis on data contained in the input data set generates the coefficients that are used with the output data set to calculate standard enthalpies of formation for 15 alkanes. The average absolute error for the calculated standard enthalpies of formation is 1.22 kcal/mol. The experiment is highly suited to those interested in incorporating more computational chemistry in their curricula. In this regard, it is ideally suited for a physical chemistry laboratory, but it may be used in an organic chemistry course as well.
More Information
*  Citation
 Hawk, Eric Leigh. J. Chem. Educ. 1999 76 278.
*  Keywords
 Laboratory Instruction; Physical Chemistry; Organic Chemistry; Computational Chemistry; Molecular Modeling / Dynamics; Molecular Properties / Structure
*  History
 Created:
Last Updated:		 June 15, 1999
June 22, 2005
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