Previous Contents Next

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.

To request a copy of this article, send e-mail to the Research Reports Coordinator at the Minnesota Supercomputer Institute ( Please provide a mailing address and specify that you would like UMSI report 2005/248.