In this letter, the charge transfer mobility of naphthalenediimide (NDTI) derivative is investigated. By employing the normal -mode analysis and bond length relaxation analysis, the influences of chemical elements on reorganization energies and intermolecular electronic couplings are investigated in NDTI derivative. The results show that the introduction of atom O would decrease reorganization energy in hole -hopping process and increase electronic coupling. This analysis encourages the molecular and material design in organic semiconductors. (C) 2015 Elsevier B.V. All rights reserved.