Abstract
In this paper, the possibility of interactions between the solvent molecules with two bioactive compounds was studied. Linear solvation energy relationship models of Kamlet–Abboud–Taft and Catalán for the evaluation of the spectral variations and the solvatochromic method for measuring the dipole moments were considered. It was observed that the solvent basicity is the effective factor in controlling the spectral features of the studied bioactive compounds. The dipole moment values in the ground and excited states indicate the occurrence of intramolecular charge transfer. Density Functional Theory calculations may help to understand experimental observations instead. Solvent accessible surface facilitated better evaluation of the active sites. These findings can help scientists and pharmacists in designing new medicines or/and their suitable utilization method.
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