物理化学学报2011，Vol.27Issue(10)：2303-2310,8.
二吡唑铝化合物双光子吸收性质的理论研究
Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds
摘要
Abstract
An extensive series of pyrazole aluminum compounds containing an AI2N4 center as a pseudo-conjugated system were theoretically investigated for their one-photon absorption and two-photon absorption (OPA and TPA) properties by density functional theory (DFT) and Zemer's intermediate neglect of differential overlap (ZINDO) methods. The results indicate that pyrazole aluminum compounds are good TPA materials and that the TPA maximal absorption cross-section (5max) can reach 2860.1 GM (1 GM=I0-50 cm4 · S · Photon-1). By incorporating electron-acceptors in the central core, a 7T-conjugated bridge and terminal groups, the OPA and TPA properties can be modulated. This research provides strategies for the enhancement of molecular TPA in the target region. The origin of the large 5·, of some of the studied molecules was determined using a three-level energy model. We conclude that an increase in the intramolecular charge transfer can enhance 5mnt. Moreover, the pyrazole aluminum compounds behave in a similar manner to pyrazabole chromophores in terms of linear optical, and TPA properties and they possess an Increased δmax to some extent.关键词
密度泛函理论/双光子吸收/双光子吸收截面/二吡唑铝/分子内电荷转移Key words
Density functional theory/ Two-photon absorption/ Two-photon absorption cross-section/ Pyrazole aluminum/ Intramolecular charge transfer分类
化学化工引用本文复制引用
刘晓婷,郭景富,安迪,王丹,任爱民,封继康..二吡唑铝化合物双光子吸收性质的理论研究[J].物理化学学报,2011,27(10):2303-2310,8.基金项目
国家自然科学基金(20673045,20973078),留学回国人员启动基金(外交司留(2008)890号)和国家重点基础研究发展计划项目(973)(2002CBN613406)资助 （20673045,20973078）
