Citation: MENG Xian-Mei, HUANG Xiao-Ming, WANG Chuan-Kui. Two-photon Absorption Properties of Heteroatomic Ring Molecules[J]. Acta Physico-Chimica Sinica, ;2007, 23(02): 228-231. doi: 10.3866/PKU.WHXB20070217
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Using few-state model and DFT method, we calculate the nonlinear optical properties of three Benzothiazolyl-derivatives newly synthesized. The calculation results show that when the delocalization of the p electrons in the organic molecules increases the maximum absorption take place red-shift. When the conjugate chain has a longer size, the distribution of the increasing size of the conjugate chain on the increasing cross section is more important than the changing of pull-electron base. This kind of molecule has a better TPA characteristic.
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