The nitro groups in the π system reduce the reorganization energies for
both hole and electron[64]. The reorganization energy for hole ofAB1 and AB2 are 0.44 eV and 0.26 eV, respectively, The
higher reorganization energy is confirmed by a larger geometrical
relaxation with respect to the neutral geometry (Table 4 and Table 5).
The calculated results show that the incorporation of the
NO2 groups result in different charge transport property
because of discrepancy between the reorganization energies for both
compounds.