Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations.
Structural and energetic properties are predicted for the six tridehydropyridinium cation isomers in their lowest-energy doublet and quartet states by using density functional, multireference second-order perturbation, and coupled-cluster theories. Doublet-quartet splittings and triradical stabilization energies are examined to gain insight into the degree of interaction between the three radical centers, with comparison being made to analogous tridehydrobenzenes.
Nash
John J
JJ
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street South-East, Minneapolis, Minnesota, 55455, USA. jnash@purdue.edu
Kenttämaa
Hilkka I
HI
Cramer
Christopher J
CJ
D002412:Cations / Q000737:chemistry; D007536:Isomerism; D011726:Pyridinium Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D002412:Cations; D011726:Pyridinium Compounds