Tautomerization and solvent effects on the absorption and emission properties of the Schiff base N,N'-bis(salicylidene)-p-phenylenediamine - A TDDFT study

Time-dependent density functional theory combined with a polarized continuum model has been applied to study solvent effects on the geometrical and energetic properties, as well as the absorption and emission properties, of three tautomeric forms of N,N'-bis(salicylidene)-p-phenylenediamine (BSP). The calculated properties are in agreement with the available experimental data. It was observed that the solvent environment does not affect the vertical excitation energies significantly, whereas tautomerization strongly affects both the absorption and emission spectra of BSP.