Solvent Effects on Electronic Structures of Coumarin 153: Parallel Studies by Means of Spectroscopy and RISM-SCF Calculations

Abstract

We have applied RISM-SCF theory to calculate dipole moments and Stokes shift values of coumarin 153 in solvents with various polarities. We then compare the theoretical results with those from steady-state spectroscopy we also have performed presently. The theoretical calculations capture general features of experimental results, at least in a qualitative level. The RISM-SCF framework is shown to have potential applicability to elucidate solvent-dependent specific characters of the Stokes shift observed by spectroscopy.