Theoretical investigation of the structure and electronic absorption spectrum of a complex zinc bis-[8-(3,5-difluorophenylsulfanylamino)quinolinate]

Using the quantum-chemical methods of the density functional theory DFT/B3LYP/DGDZVP, of the electron density topological analysis QTAIM, and of the time-dependent density functional theory TDDFT/BMK/DGDZVP, we have studied the structure and spectral properties of the electroluminescent complex zinc bis-[8-(3,5-difluorophenylsulfanylamino)quinolinate]. Good agreement of calculation results with experimental data on the electron density topological characteristics and on the absorption spectrum in the visible and UV ranges has been obtained. Based on the analysis of orbitals and wave functions of the TDDFT/BMK/DGDZVP method, we have elucidated the nature of absorption bands of the complex under study.