Article ID Journal Published Year Pages File Type
5418900 Journal of Molecular Structure: THEOCHEM 2006 7 Pages PDF
Abstract
We report a systematic characterization of recently prepared and electrochemically studied fluoranthenopyracylene oligomers with lateral phenylene rings connected to a π-conjugated ladder using density functional theory (DFT). Geometry optimizations have been performed for neutral ground state and oxidized forms. Geometrical changes on the ladder part after one- and two-electron oxidation were specified. The calculated time-dependent DFT electronic spectra and HOMO-LUMO gap values are in a good agreement with available experimental results for oligomers measured in solutions. The theoretical effective conjugation length was estimated to be 10 repeat units in agreement with experimental observations.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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