具有大的双光子吸收截面的四羧酸二萘嵌苯衍生物的理论研究

用密度泛涵方法和ZINDO方法，从理论上研究了一系列四羧酸二萘嵌苯的衍生物(PTCDS)。对其平衡几何、电子结构和单双光子吸收性质进行了详细的计算研究。结果表明，此系列衍生物的双光子吸收截面主要由其主体结构(二萘嵌苯)决定。△EH-Lgap (HOMO与LUMO间的能隙)的减小，HOMO轨道能量的增大，分子主轴两端取代基给电子强度的增强，共轭长度的增大，分子刚性的增强都有利于此系列化合物双光子吸收截面的增大。并设计了比文献22]报道的分子C有更大的双光子吸收截面的两个分子D1，D2。

Theoretical Study on Perylene Tetracarboxylic Derivatives with Large Two-Photon Absorption Cross-section

We have theoretically studied on the geometrical structure, electronic structure, one-photon absorption(OPA) and two-photon absorption(TPA) properties of perylene tetracarboxylic derivatives(PTCDS) by using DFT and ZINDO methods. The investigation indicated that TPA cross-section of PTCDS are mainly determined by their main body (perylene), to decrease the △EH-Lgap (energy gap between HOMO and LUMO) , to increase the energy of HOMO, to increase the strength of donor group on lateral side, to extend the conjugated length and to increase the rigidity of molecular are all efficient way to increase TPA cross-section of PTCDS. Finally, we have designed the two new molecules with bigger TPA cross-section than molecules C refered in the references22].