Abstract
Quantum-chemical calculations of phenyl-substituted pyridinium cations established the formation of two non-rigid equilibrium structures in a singlet excited S1 state. These two structures are characterized by a significant torsion of the methyl group and flattened geometry of the phenyl rings relative to the plane of the heteroaromatic ring, as well as sp3 hybridization of a nitrogen atom. Structural features of the S1 equilibrium structures and their deviation from the pyridinium cation geometry in the ground state explain the experimentally detected abnormally large Stokes shift.
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