Configuration of Charge Waves in Polymethine Linear Dye Systems

A quantum-chemical analysis of allocation of charge and molecular geometry of linear conjugated dye systems was calculated. It was publicized that a charge (electron or hole) in the united π-electronic dyes system is autolocalized. The charge in that case of system made the bond length and charge soliton waves. Established donor groups in the dye systems produce the additional waves at the ends of collective π-electron chain that causes moving of soliton-like waves and the breaking of the charge distribution symmetry in the elongated polymethine cations. In the case of molecules with short polymethine chain, the terminal groups’ contribution becomes principal. The same character of the charge distribution in cation polymethine dye chromophore is confirmed by the NMR spectra.