Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations

John J. Nash, Hilkka I. Kenttämaa, Christopher J. Cramer

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)5542-5553
Number of pages12
JournalJournal of Physical Chemistry A
Volume112
Issue number24
DOIs
StatePublished - Jun 19 2008

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