Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Singlet-Triplet Splittings of Didehydroquinolinium and Didehydroisoquinolinium Ions

Nash, J. J.; Kenttämaa, H. I.; Cramer, C. J.
J. Phys. Chem. A 2005, 109, 10348.

Structural and energetic properties are predicted for the twenty-one didehydroquinolinium ion isomers and twenty-one didehydroisoquinolinium ion isomers in their lowest energy singlet and triplet states by using density functional and multireference second-order perturbation theories. Singlet-triplet splittings and biradical stabilization energies are examined to gain insight into the degree of interaction between the biradical centers, with comparison being made to analogous didehydronaphthalenes and didehydropyridines.

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