Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

Abstract

Shapes changed by solvent: An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z602907_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.