Medium effect on the rotational isomerism in 1,3,5-triacetylbenzene

Aleksandra Konopacka, Joanna Paja̧k, Guido Maes, Zbigniew Pawełka

Research output: Contribution to journalArticlepeer-review


The optimal geometries, energies, polarities, infrared frequencies, and intensities of the non-polar and polar conformers of 1,3,5-triacetylbenzene were calculated using DFT/B3LYP/6-311G**and semi-empirical (AM1 and PM3) methods. All the methods revealed that the non-polar conformer prevails in vacuum. The infrared spectra in the solid state, in Ar matrix, and in liquid solutions as well as the dipole moments of 1,3,5-triacetylbenzene in many solvents show the distinct influence of the environment on the non-polar conformer ⇌ polar conformer equilibrium. The effect of solvent polarity on the standard Gibbs energy of this conformational equilibrium is quantitatively discussed in terms of the continuum-homogenous dielectric model.

Original languageEnglish
Pages (from-to)1233-1238
Number of pages6
JournalMonatshefte fur Chemie
Issue number12
Publication statusPublished - Dec 2007
Externally publishedYes


  • 1,3,5-Triacetylbenzene
  • Conformational equilibrium
  • DFT calculations
  • Dipole moments
  • Infrared spectra
  • Solvent effect

ASJC Scopus subject areas

  • General Chemistry


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