Nash John J, Kenttämaa Hilkka I, Cramer Christopher J
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street South-East, Minneapolis, Minnesota, 55455, USA.
J Phys Chem A. 2008 Jun 19;112(24):5542-53. doi: 10.1021/jp801582y. Epub 2008 May 27.
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.
