Dissemin is shutting down on January 1st, 2025

Published in

Elsevier, Journal of Molecular Structure: THEOCHEM, 1-3(866), p. 15-20

DOI: 10.1016/j.theochem.2008.06.028

Links

Tools

Export citation

Search in Google Scholar

Solvent effects on the absorption/emission spectra of an organic chromophore: A theoretical study

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Parameter-free electronic-structure calculations within density-functional theory on a BODIPY dye have been carried through. Special emphasis is put on excitation and emission properties and how those change upon the inclusion of solvation effects. For the latter, both explicit and implicit models (and combinations thereof) have been considered. The results of the calculations are compared to experimental values. It is argued that so-called dual chromophore dyes containing a central BODIPY building block and a conjugated sidegroup have interesting optical properties.