Theoretical predictions for occurrence of charge transfer complex within the two synthesized bichromophores considering the role of their spacers in interactions with the π-orbitals of the redox centers

By using both the semi-empirical and ab-initio methods, the electronic absorption spectra are computed and TD-DFT method using B3LYP/6-311G(d,p) basis set is used to assign the absorption peaks of the bichromophores 4MBA and 4MBAS. The shift of charge density on different atoms clearly shows the mechanism of formation of charge transfer complex, whose presence was confirmed from the measurements of the electronic absorption spectra.