Solvent effect on UV/Vis absorption and emission spectra in aqueous solution based on a modified form of solvent reorganization energy

In this Letter, novel form of solvatochromic shifts for absorption and emission spectra are proposed. As a typical test, the lowest transitions of s-trans-acrolein in aqueous solution are investigated. The obtained absorption solvent shift of 0.22 eV is in good agreement with the experimental value of 0.20 eV. In addition, we predict emission solvent shift of −0.16 eV. This value seems more reasonable comparing with the value of −0.12 eV by the traditional theory. The contributions to the shift are discussed and electrostatic polarization components are found to be crucial for electronic spectra of acrolein in water.