New Additivity Schemes for Hydrocarbon Energies

New Additivity Schemes for Hydrocarbon Energies

A new isodesmic additivity scheme based on the energetic relationships among the simplest hydrocarbon molecules reproduces the experimental heats of formation for a broad range of unstrained hydrocarbons with remarkable accuracy. The stabilizations of radicals, double, and triple CC bonds by alkyl s...

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Veröffentlicht in:Organic letters 2006-05, Vol.8 (10), p.2135-2138
Hauptverfasser: Wodrich, Matthew D, Schleyer, Paul von Ragué
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Schleyer, Paul von Ragué
description A new isodesmic additivity scheme based on the energetic relationships among the simplest hydrocarbon molecules reproduces the experimental heats of formation for a broad range of unstrained hydrocarbons with remarkable accuracy. The stabilizations of radicals, double, and triple CC bonds by alkyl substituents (hyperconjugation), as well as the stabilization by 1,3-alkyl group interactions at the same carbon (branching), support conventional interpretations. Statistical data fitting can also be achieved by using only four adjustable parameters.
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title New Additivity Schemes for Hydrocarbon Energies
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