The Gas-Phase Heats of Formation of n-Alkanes as a Function of the Electrostatic Potential Extrema on their Molecular Surfaces
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 equa...
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2004-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2004/728352 |
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