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) |
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Pages (from-to) | 10348-10356 |
Number of pages | 9 |
Journal | Journal of Physical Chemistry A |
Volume | 109 |
Issue number | 45 |
DOIs | |
State | Published - Nov 17 2005 |