Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions.
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.
Nash
John J
JJ
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA. jnash@purdue.edu
Kenttämaa
Hilkka I
HI
Cramer
Christopher J
CJ
D005609:Free Radicals / Q000737:chemistry; D007477:Ions / Q000737:chemistry; D007546:Isoquinolines / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D011806:Quinolinium Compounds / Q000737:chemistry*; D013237:Stereoisomerism; D013696:Temperature
D005609:Free Radicals; D007477:Ions; D007546:Isoquinolines; D011806:Quinolinium Compounds