Quantum mechanism calculations were performed to study the relationship between strength of electron-donating, electron-withdrawing groups and electronic, photochemical, charge transport properties. Electron-donating groups blueshifted the ultraviolet (UV)/visible spectra, while electron-withdrawing groups redshifted the UV/visible spectra. Inverse relationship observes between Hammett parameter and reorganization energy. Small molecules acceptors with electron-withdrawing substituents showed higher electron mobility. This study can pave way for experimental chemists to synthesize efficient small molecule acceptors.

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