Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Doublet-Quartet Splittings of Tridehydropyridinium Cations

Nash, J. J.; Kenttämaa, H. I.; Cramer, C. J
J. Phys. Chem. A 2008, 112, 5542.

Structural and energetic properties are predicted for the six tridehydropyridinium cation isomers in their lowest energy doublet and quartet states by using density functional, multireference second-order perturbation, and coupled-cluster theories. Doublet-quartet splittings and triradical stabilization energies are examined to gain insight into the degree of interaction between the three radical centers, with comparison being made to analogous tridehydrobenzenes.

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