Theoretical Study on the Charge Transport Properties of Coronene and Its Derivatives |
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Authors: | CAI Jing HU Jing-Dan XU Bu-Yi LI Quan ZHAO Ke-Qing |
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Institution: | College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China |
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Abstract: | Molecular structures, reorganization energies and charge transport matrix elements of coronene and its fluoro-, hydroxyl- and sulfhydryl-substituted derivatives have been studied at the B3LYP/6-31G** level. Based on the semi-classical model of electron transfer, charge transport rate constants of the title molecules have been calculated. The results indicate that the coronene molecule is helpful to the transport of negative charge, and the transport rate of positive charge is between those of hexaazatriphen... |
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Keywords: | coronene charge transport discotic liquid crystal theoretical study of liquid crystal |
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