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Ab initio study of one-photon and two-photon absorption properties of 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles

The one-photon and two-photon absorption properties of two symmetrical 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles synthesized recently are investigated by use of the analytic response theory at DFT level. In the visible region, the maximal one-photon absorption of the molecules occurs in the f...

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Bibliographic Details
Published in:Chemical physics letters 2008-10, Vol.464 (1), p.9-15
Main Authors: Li, Jing, Sun, Yu-Ping, Li, Zong-Liang, Song, Xiu-Neng, Wang, Chuan-Kui
Format: Article
Language:English
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Summary:The one-photon and two-photon absorption properties of two symmetrical 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles synthesized recently are investigated by use of the analytic response theory at DFT level. In the visible region, the maximal one-photon absorption of the molecules occurs in the first excited state. It is found that both one- and two-photon absorptions are extremely sensitive to the geometry of molecules, and the two-photon absorption cross section can be dramatically reduced by conformation distortion. The comparison with experimental measurement demonstrates that the HF geometry is more realistic. By analyzing the charge-transfer process when the molecules are excited from the ground to excited states, one finds the π center in the two compounds plays a different role for their optical properties. The calculated values however are smaller than measurements because the two-step two-photon absorption appears when long laser is applied. The one- and two-photon absorption properties of 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles are investigated using response theory at DFT level. It is found that both one- and two-photon absorption properties are extremely sensitive to the geometry of the molecules, and the two-photon absorption cross section is dramatically reduced by the geometrical conformation distortion. The HF geometry is shown to be more realistic. The π enters in the compounds play different roles closely related with their different optical performances. The strongest two-photon performances for the compounds are predicted at suitable excited wavelengths. The maximum one-photon absorption is found to be non-monotonously dependent on the electron-donating ability of the terminal groups.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2008.08.041