3，6-和2，7-咔唑衍生物单光子和双光子吸收性质的理论研究

Theoretical Studies for One-and Two-photon Absorption Properties of 3,6-and 2,7-Carbazole Derivatives

采用密度泛函理论B3LYP方法以及ZINDO/SDCI方法计算3,6-和2,7-咔唑衍生物的分子平衡几何结构、电子结构及单光子和双光子吸收性质.乙烯基吡啶取代基的位置影响分子的单光子和双光子吸收性质.与3,6-咔唑衍生物相比,2,7-咔唑衍生物的单光子吸收波长红移,振子强度增大;双光子吸收波长红移,双光子吸收截面增加.结果表明,2,7-咔唑衍生物是更好的双光子吸收材料.

The density functional theory（DFT）/B3LYP associated with ZINDO/SDCI methods were used to calculate the molecular geometries, electronic structures, one-photon and two-photon absorption properties of 3,6- and 2,7-earbazole derivatives. The position of vinylpyridine subsfituents affects the properties of one-pho- ton absorption（OPA） and two-photon absorption （TPA）. Compared with 3,6-carbazo derivatives, the OPA wavelengths of 2,7-carbazole derivatives are bathochromic shift and the oscillator strength increased; the TPA wavelengths are red-shifted and the TPA cross-section increased. 2,7-carbazole derivatives will be more promising TPA materials.