Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418900 | Journal of Molecular Structure: THEOCHEM | 2006 | 7 Pages |
Abstract
We report a systematic characterization of recently prepared and electrochemically studied fluoranthenopyracylene oligomers with lateral phenylene rings connected to a Ï-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
Authors
VladimÃr LukeÅ¡, KatarÃna Matuszná,