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

@inproceedings{AbuAwwad2004TheGH,
  title={The Gas-Phase Heats of Formation of n-Alkanes as a Function of the Electrostatic Potential Extrema on their Molecular Surfaces},
  author={Fakhr M. Abu-Awwad},
  year={2004}
}
The hybrid density functional B3LYP is employed to map the molecular electrostatic potentials on the surfaces of twenty normal alkanes, (C nH2n+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, V S,min and VS,max with average absolute error of 0.028 kcal/mol and a standard deviation of 0.048 kcal/mol. This… CONTINUE READING

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