A complete basis set study of the lowest n–π* and π–π* electronic transitions of acrolein in explicit water environment

Abstract

The solvatochromic shift of the first n–π* and π–π* transitions of s-trans acrolein molecule in water is systematically investigated. Monte Carlo simulations are made to generate solute–solvent configurations used in CIS(D)/aug-cc-pVXZ (X = 2, 3, 4, 5, 6) calculations. Analysis of the convergence of the results with the cardinal number and the number of explicit solvent molecules is made. Our results elucidate the solvatochromic shift of the n–π* transition dominated by electrostatic interaction and the π–π* transition requiring non-electrostatic interaction.