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This work presents a systematic study of the conducting and optical properties of a family of aromatic di-imides reported recently and discusses the influences of side-chain substitution on the reorganization energies, crystal packing, electronic couplings and charge injection barrier of 4,5,9,10-pyrenedi-imide (PyDI). Quantum-chemical calculations combined with the Marcus-Hush electron transfer theory revealed that the introduction of a side chain into 4,5,9,10-pyrenedi-imide increases intermolecular steric interactions and hinders close intermolecular π-π stacking, which results in weak electronic couplings and finally causes lower intrinsic hole and electron mobility in t -C 5 -PyDI (μ h = 0.004 cm 2  V -1  s -1 and μ e = 0.00003 cm 2  V -1  s -1 ) than in the C 5 -PyDI crystal (μ h = 0.16 cm 2  V -1  s -1 and μ e = 0.08 cm 2  V -1  s -1 ). Furthermore, electronic spectra of C 5 -PyDI were simulated and time-dependent density functional theory calculation results showed that the predicted fluorescence maximum of t -C 5 -PyDI, corresponding to an S  1 → S  0 transition process, is located at 485 nm, which is close to the experimental value (480 nm).

Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenediimides