期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 109, 期 45, 页码 10348-10356出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp053774g
关键词
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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.
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