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Updated: Aug 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
New additivity schemes for hydrocarbon energies
Matthew D Wodrich1, Paul von Ragué Schleyer
1Department 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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