Collect. Czech. Chem. Commun. 1980, 45, 2063-2069

Evaluation of solvent effects in electronic spectra

Vojtěch Bekárek

Faculty of Natural Sciences, Palacký University, 771 46 Olomouc


Applicability of the Buckingham cross-term f(D,n2) = (D -1) (n2 - 1)/(2D + 1) (2n2 + 1) for evaluation of solvent shifts has been tested using 12 original and 4 published data sets concerning solvent effects in electronic spectra. The results are compared with correlation of the same data with the Bakshiev equation. Influence of the cross-term on the solvent shifts is dominant with the systems showing no direction change of the molecular dipole moment during excitation. Mutual dependence has been found between the cross-term and the Taft solvent factors π at the 90% significance level.