title: Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools.
abstract: We investigate with a hybrid SOS-CIS(D)/TD-DFT approach accounting for solvation effects, the structural, electronic and optical properties of recently-proposed PODIPY dyes. Being more soluble in water than the well-known BODIPYs, these new chromogens are particularly appealing, but their characterization remains very limited. It turns out that the selected theoretical protocol could reproduce the experimentally reported differences between PODIPY and BODIPY dyes. Based on this, we have investigated a large number of new PODIPY dyes and determined their theoretical 0-0 energies.
authors.affiliation: Chimie Et Interdisciplinarité, Synthèse, Analyse, Modélisation (CEISAM), UMR CNRS no. 6230, BP 92208, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, Cedex 3, France. Denis.Jacquemin@univ-nantes.fr.
authors.forename: Arnaud
authors.initials: A
authors.lastname: Fihey
authors.forename: Anthony
authors.initials: A
authors.lastname: Favennec
authors.forename: Boris
authors.initials: B
authors.lastname: Le Guennic
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin