Medium Effect on the Rotational Isomerism in 1,3,5-Triacetylbenzene |
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Authors: | Aleksandra Konopacka Joanna Pająk Guido Maes Zbigniew Pawełka |
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Institution: | (1) Faculty of Chemistry, University of Wrocław, Wrocław, Poland;(2) Department of Chemistry, University of Leuven, Heverlee, Belgium |
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Abstract: | Summary. 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. |
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Keywords: | , 1,3,5-Triacetylbenzene, Conformational equilibrium, DFT calculations, Dipole moments, Infrared spectra, Solvent,,,,,effect, |
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