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

  • Abu-Awwad F
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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.

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Abu-Awwad, F. M. (2004). The Gas‐Phase Heats of Formation of n‐Alkanes as a Function of the Electrostatic Potential Extrema on their Molecular Surfaces. Journal of Chemistry, 1(2), 81–86. https://doi.org/10.1155/2004/728352

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