Angewandte Chemie International Edition · 2005 · 91 citations · 33 references
Materials ScienceEngineeringPhysicsNatural SciencesChemical Bondπ ConjugationOrganic ChemistryQuantum ChemistryChemistrySupramolecular ChemistryRelated CompoundsIntrinsic StrengthEnergy Decomposition AnalysisMolecular ChemistryHyperconjugative StabilizationDirect Estimate
The intrinsic strength of the conjugation and hyperconjugation in 1,3‐butadiene, 1,3‐butadiyne, and related compounds was determined by energy decomposition analysis. The calculations indicate that the π conjugation in 1,3‐butadiyne is roughly twice as strong as that in 1,3‐butadiene, and that the hyperconjugative interactions of CH and CC bonds with CC multiple bonds are about half as strong as the π conjugation between multiple bonds.
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G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 9.9K citations
Engineering, Chemical Analysis, Theoretical Inorganic Chemistry +17