Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools

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.