BODIPY dimers: structure, interaction, and absorption spectrum

Abstract The object of the present study are BODIPY molecules obtained previously by Piskorz et al. ( Dyes Pigm. 178:108322, 2020) for their antimicrobial activity. Structural analysis dimers is presented in context aggregation influence on photophysical properties. thorough investigation nature intermolecular interaction representative provided together with decomposition energy into components well-defined origin according to SAPT procedure. For model systems careful examination dimer structure based experimental crystal as well fully optimized given. tendencies observed further investigated two pairs designed biomedical application. analyzed shown maximize mutual optimization stacking dispersion contacts between aromatic rings molecules, therefore producing stable dimers. estimation SAPT0 confirms dominating character arising from core contacts. dimerization process properties studied theoretically depends high extend mode and significant parallel antiparallel dispersion-governed