期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 51, 页码 13989-13994出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0658896
关键词
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Structures, electron ionization and excitation energies, and electron density distribution are studied for carbazole and fluorene derivatives substituted symmetrically by thiophene, ethylenodioxythiophene, furane, or pyrrole. The calculated properties of the molecules directly or indirectly mimic molecular parameters that are important for the design of processes of polymerization or for modeling the final polymer. The studies have been focused on the variation in the properties as a function of the chemical composition of the central fragment and the external rings. The calculated properties of consecutive oligomers indicate their fast convergence to values characterizing polymers.
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