Abstract :

1,4-bis(2-(cyclopenta-1,3-dien-1-yl)ethyl)cyclopenta-1,3-diene [CCD] is one of the interesting oligomer with high charge carrier mobility and chemical stability. Based on the density functional theory (DFT), the electronic characteristics of four CCD molecules with various hetero atom substituents are investigated. The electronic of four CCD molecules with different hetero atom substituents are explored based on the density functional theory (DFT). The effects of substituents on the molecular structure, molecular orbitals, ionization energies, electron affinities, reorganization energy and crystal packing are analysed in detail to clarify the structure-property relationship of the studied molecules. The different crystal packing arrangements and intermolecular interactions of the studied molecules lead to differences in transfer integrals when introducing different substituents to the CCD molecule.

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Keywords :

DFT Theory, Ionization energies, Molecular orbitals, Reorganization energy

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