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New additivity schemes for hydrocarbon energies
Authors:Wodrich Matthew D  von Ragué Schleyer Paul
Affiliation:Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, 30602, USA.
Abstract:[structure: see text] 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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