Computational Study of the Chemical Reactivity Properties of the Rhodamine B Molecule

The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Rhodamine B molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans’ theorem approximation have been performed in order to check for the validity of the last procedure.