Theoretical and Experimental Chemistry

, Volume 44, Issue 5, pp 278-285

First online:

Location of charge and geometric soliton waves in dications of α,ω-substituted polyenes

  • A. D. KachkovskiiAffiliated withInstitute of Organic Chemistry, National Academy of Sciences of Ukraine Email author 
  • , D. A. Mel’nikAffiliated withInstitute of Organic Chemistry, National Academy of Sciences of Ukraine

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A quantum-chemical investigation of the location and form of the solitons in the dications of polyenes was undertaken. It was shown that two soliton waves (both charge and geometric) in opposite phases are generated in the doubly charged conjugated systems; they coincide in form with that for the solitons in the single-charge π systems. In the dications of polyenes with a long chain both solitons are repelled from each other. In short chains a minimum distance is maintained between them, and both centers of the soliton waves can even be outside the molecule. The introduction of hydroxy or phenyl terminal groups into the dications of the polyenes leads to displacement of the centers of the charge and geometric waves without substantially distorting their form. The introduction of an amino group or tropylium residue is accompanied by displacement of the solitons to the end of the conjugation chain so that half of the soliton waves projects onto the molecule.

Key words

polyenes dications quantum-chemical calculations solitons