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

doi:10.1021/jp053774g

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

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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 language	English (US)
Pages (from-to)	10348-10356
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	109
Issue number	45
DOIs	https://doi.org/10.1021/jp053774g
State	Published - Nov 17 2005

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Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions. / Nash, John J.; Kenttämaa, Hilkka I.; Cramer, Christopher J.
In: Journal of Physical Chemistry A, Vol. 109, No. 45, 17.11.2005, p. 10348-10356.

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

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