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1 Polish Journal of Chemistry

1 2006

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Effect of the Dielectric Medium on the Conformational Behaviour of Methyl 3-Nitrobenzoate

Konopacka A., Kalenik J., Pawełka Z.

Polish Journal of Chemistry

2006

Vol. 80, nr 9

1583-1592

Conformational analyses of methyl 3-nitrobenzoate (MNB) was performed, employing DFT, MP2, and semi-empirical quantum-chemical calculations, as well as classical methods based on atomic charge and dipole moment approximations. Properties such as the relative energies of the O-NO2 trans and O-NO2 cis isomers, their populations and dipole moments, all in vacuum, were considered first. Then the conformational trans cis equilibrium was quantitatively established by dipole moment measurements in solvents of dielectric permittivities between 2.016 and 10.34. Different approaches, based on continuum-dielectric and MSAmodels were explored to explain the contribution of the electrostatic interaction to the standard Gibbs energy change delta G° of the trans cis transformation in MNB in solution.