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The Effect Of Oxidation On The Structure Of Styryl-Substituted Sexithiophenes: A Resonance Raman Spectroscopy And Density Functional Theory Study, Tracy Clarke, Keith Gordon, David L. Officer, Daina K. Grant

Australian Institute for Innovative Materials - Papers

The structures and vibrational properties of a series of styryl-substituted sexithiophenes and their charged species have been examined using resonance Raman spectroscopy in conjunction with density functional theory calculations. The calculated geometries of the radical cations and dications indicate that the quinoidal charged defects are more strongly localized in the center of the thiophene backbone than is observed in other sexithiophenes. This defect confinement, induced by the positions of the styryl substituents, is particularly evident in the dication species. However, the defect confinement weakens when alkoxy groups are added onto the phenyl rings by causing the extension of the charged …