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MNDO calculations on tetrathiafulvalenes

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  • Søren Bøwadt, University of Odense
  • ,
  • F. Jensen
The effects of different functional groups on tetrathiafulvalenes (TTF) are examined by semi-empirical MNDO calculations. The calculated ionization potentials correlate reasonably well with experimental oxidation potentials measured in solution. The shape of the highest occupied molecular orbital is insensitive to the nature of the substituents, although the calculated ionization potentials differ by up to 2 eV. The relaxation energy upon formation of the radical cation, defined as the difference between vertical and adiabatical ionization potentials, is calculated to be 0.09 - 0.26 eV, depending on the substituents. Extending the conjugation of the TTF molecule by additional vinylenedithia units makes the systems progressively poorer electron donors and the effects of functional groups are less than for TTF itself.
Original languageEnglish
JournalSynthetic Metals
Pages (from-to)179-190
Number of pages12
Publication statusPublished - 1989
Externally publishedYes

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