Applications of Quantum Chemistry. I. Energetics and Bonding in Conjugated Free Radical Chains

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Abstract
The heats of formation at 25 °C and the equilibrium carbon–carbon bond lengths are calculated by the neglect of nonbonded differential overlap molecular orbital theory for a series of conjugated, acyclic free radicals containing from one to nine unsaturated carbon atoms. The total bonding energies in the radicals exceed the values expected from polyene bond terms by 5–9 kcal/mol, depending on the length and branching of the chain.

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