Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes

Cramer, C. J.; Thompson, J.
J. Phys. Chem. A 2001, 105, 2091.

Structural and energetic properties for the lowest energy singlet and triplet states of the 19 possible didehydroindene isomers are predicted using coupled cluster, density functional, and multireference second-order perturbation theories. Singlet-triplet splittings and biradical stabilization energies provide a measure of the degree of interaction between the biradical centers. Comparisons to analogous didehydronaphthalenes are made to understand the influence of the 5-membered ring. As in other didehydroarenes, proton hyperfine splittings in antecedent monoradicals are economical predictors of biradical state energy splittings.

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