Water Clusters in Interaction with Corannulene in a Rare Gas Matrix: Structures, Stability and IR Spectra

The interaction of polycyclic aromatic hydrocarbons (PAHs) with water is paramount importance in atmospheric and astrophysical contexts. We report here a combined theoretical experimental study corannulene-water interactions low temperature matrices the matrix’s influence on photoreactivity corannulene water. was performed using mixed density functional based tight binding/force field approach to describe clusters trapped an argon matrix, together Born-Oppenheimer molecular dynamics determine finite-temperature IR spectra. results are discussed light matrix isolation FTIR spectroscopic data. show that solid phase, π isomers (C20H10)(H2O)n, n = 2 or 3, energetically favored. These complexes characterized by small shifts vibrational modes large bands. structures, particularly stable case trimer where cluster “inside” bowl, may account for difference non-planar–compared planar–PAHs Indeed, planar PAHs such as pyrene coronene embedded H2O:Ar form σ react alcohols quinones under energy UV irradiation, whereas no observed same conditions.