Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416614 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
De-Ming Han, Ji-Kang Feng, Ai-Min Ren, Xiao-Hong Shang, Xiao-Juan Liu,