The electron donors PBQ5 and PBQ6 have aroused great interest due to their remarkable performance in certain heterojunctions (photoactive interfaces) of organic solar cells. This work presents an in silico analysis carried out by means of electronic structure calculations and conducted with Density Functional Theory (DFT) in which various properties related to electrostatic interactions and charge carrier mobility are estimated at an intra and intermolecular level, as well as kinetic parameters related to the viability and speed of the overall electron transfer reaction.

The electrostatic potential (ESP) maps of the molecules involved, their statistics per atom and the intermolecular electric field (IEF) were obtained for both types of systems and for the different combinations. Likewise, the distributions of holes and electrons in the different regions of the acceptor and donor molecules were generated for the first 10 singlet-type electronic transitions from the ground state, the intermolecular charge transfer was studied using transition density matrices (TDM) and transitions that are associated with a charge transfer (CT) state in the donor-acceptor complex were identified.

Finally, the kinetics of charge transport was explored under the approach based on the semiclassical model of Rudolph A. Marcus (this through the estimation of certain parameters, i. e. dissociation and recombination constants, hole and electron mobilities, Gibbs energies, reorganization energies and charge transport integrals). Since halogenation has several effects on the electronic and molecular characteristics of the systems, new structures are proposed that start from the PBQ5 and PBQ6 compounds, but with fluorine to chlorine (F to Cl) and fluorine to bromine (F to Br) atoms subtitutions.