Journal of Chemistry

Journal of Chemistry / 2004 / Article

Open Access

Volume 1 |Article ID 728352 | https://doi.org/10.1155/2004/728352

Fakhr M. Abu-Awwad, "The Gas-Phase Heats of Formation of n-Alkanes as a Function of the Electrostatic Potential Extrema on their Molecular Surfaces", Journal of Chemistry, vol. 1, Article ID 728352, 6 pages, 2004. https://doi.org/10.1155/2004/728352

The Gas-Phase Heats of Formation of n-Alkanes as a Function of the Electrostatic Potential Extrema on their Molecular Surfaces

Received02 Mar 2004
Accepted17 Mar 2004

Abstract

The hybrid density functional B3LYP is employed to map the molecular electrostatic potentials on the surfaces of twenty normal alkanes, (Cn H2n+2), n = 1-20. It is shown that gas-phase heats of formation of the alkanes can be represented quantitatively in terms of the potential, where a general equation of the heat of formation is introduced as a function of potentials' extrema, VS,min and VS,max with average absolute error of 0.028 kcal/mol and a standard deviation of 0.048 kcal/mol. This should be viewed as a success of the B3LYP functional and the molecular surface electrostatic potential as tools of chemistry. The predicted gas-phase heats of formation of thirty normal alkanes (n = 21-50) are reproduced and compared to their experimental counterparts when available.

Copyright © 2004 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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