Article ID Journal Published Year Pages File Type
5419124 Journal of Molecular Structure: THEOCHEM 2006 7 Pages PDF
Abstract
One- and two-photon absorption properties of a series of fluorene derivatives with symmetrical charge transfer D-π-D and A-π-A structural motifs have been theoretically investigated with ZINDO/S method. The optimized structures and the characterization of frontier molecular orbitals were obtained by using AM1 calculations. Two-photon absorption properties of molecules have been studied using three-state model. The calculation results have shown that fluorene-thiophene derivatives exhibit larger two-photon absorption cross-section as compared with other studied molecules. To illustrate the results, the crucial effects of thiophene ring on fluorene-thiophene derivatives and the net charge changes on the π-conjugated bridges are analyzed theoretically.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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