Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions

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

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

Structural and energetic properties are predicted for the 21 didehydroquinolinium ion isomers and 21 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.

Original languageEnglish (US)
Pages (from-to)10348-10356
Number of pages9
JournalJournal of Physical Chemistry A
Volume109
Issue number45
DOIs
StatePublished - Nov 17 2005

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