Influence of hydration on the optical properties of 2,2-difluoro-4-methylnaphtho-[1,2-e]-1,3,2-dioxaborine. Quantum chemical modeling and experimental study

The influence of hydration on the spectral-luminescence properties of 2,2-difluoro-4-methylnaphtho-[1,2-e]-1,3,2-dioxaborine in organic solvents was investigated. The hydration of luminophore molecules was found to cause changes in the luminescence spectrum and bleaching of the solutions. The quantum chemical modeling of the electronic structure and absorption spectra of the compound under study and its hydrated complex was performed by the density functional theory (DFT) with the use of the B3LYP5 functional. The results of calculations confirmed the experimentally observed features.