Article ID Journal Published Year Pages File Type
5416614 Journal of Molecular Structure: THEOCHEM 2009 6 Pages PDF
Abstract
Two series of three-branched fluorenylene-vinylene compounds with different centers (B, N) and peripheral substituted groups were investigated. The equilibrium geometries and electronic structures were obtained by using the density functional theory B3LYP and 6-31G basis set. The one- and two-photon absorption properties of all the molecules were studied theoretically with a ZINDO-SOS method in detail. It can be seen that the maximum one-photon absorption (OPA) intensities and the maximum two-photon absorption (TPA) cross sections values δmax are gradually increased with the stronger electron-donating capability [H < OH < N(CH3)2] or electron-accepting one (H < CHO < NO2). This indicates that intramolecular charge transfer from the center to the peripheral substituted groups (or vice versa) plays a very important role on the TPA.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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