Charge Transfer and Optical Characteristics of cyclopenta-diene based Oligomers
نویسندگان
چکیده
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 density functional theory (DFT), electronic characteristics four CCD molecules various hetero atom substituents are investigated. The different explored based (DFT). effects molecular structure, orbitals, ionization energies, electron affinities, reorganization energy crystal packing analysed in detail to clarify structure-property relationship studied molecules. arrangements intermolecular interactions lead differences transfer integrals when introducing molecule.
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ژورنال
عنوان ژورنال: International Journal of Current Science Research and Review
سال: 2023
ISSN: ['2581-8341']
DOI: https://doi.org/10.47191/ijcsrr/v6-i7-99