The Effect of a Polar Solvent on the ππ*-Bands of Chlorophenol Isomers

详细

The optical absorption spectra of para-, meta-, and ortho-chlorophenol in the gas phase and in a polar solvent (methanol) are recorded. It is shown that the bathochromic shifts of the first and second ππ* absorption bands in a methanol solution compared to their positions in the gas phase are caused by the formation of a hydrogen bond between chlorophenol and methanol molecules and by the effect of solvent on the formed hydrogen complex. The result was obtained by calculating electronic spectra by the TDDFT B3LYP/6-311++G(d,p) method with the use of the polarizable continuum model.