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.