二吡唑铝化合物双光子吸收性质的理论研究

引用本文: 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. doi: 10.3866/PKU.WHXB20111013 shu

Citation: LIU Xiao-Ting, GUO Jing-Fu, AN Di, WANG Dan, REN Ai-Min, FENG Ji-Kang. Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds[J]. Acta Physico-Chimica Sinica, 2011, 27(10): 2303-2310. doi: 10.3866/PKU.WHXB20111013 shu

二吡唑铝化合物双光子吸收性质的理论研究

刘晓婷 ^1, ,
郭景富 ^2, ,
安迪 ^3, ,
王丹 ^1, ,
任爱民 ^1, ,
封继康 ^1,

基金项目:
国家自然科学基金(20673045, 20973078) (20673045, 20973078)

留学回国人员启动基金(外交司留(2008)890 号) (外交司留(2008)890 号)

国家重点基础研究发展计划项目(973)(2002CBN613406)资助 (973)(2002CBN613406)

摘要: 应用密度泛函理论(DFT)和半经验的ZINDO方法对二吡唑铝化合物的单、双光子吸收(OPA、TPA)性质进行了研究. 结果表明, 铝氮烷杂环化合物具有好的双光子吸收性质, 其双光子最大吸收截面值(δ_max)可达到2860.1 GM (1 GM=10^-50 cm⁴·s·photon^-1). 在中心、共轭桥和末端引入强的吸电子基团可调谐单、双光子吸收光谱, 实现在不同波长范围的双光子吸收; 利用三态公式分析了分子的双光子吸收截面变化的内在原因; 铝氮烷杂环化合物与其相应的硼化合物相比, 表现出类似的单、双光子吸收性质, 但一定程度上可增大双光子吸收截面.

关键词:

English

Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds

1.
1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;
2. School of Physics, Northeast Normal University, Changchun 130024, P. R. China;
3. College of Electronic Science and Engineering, Jilin University, Changchun 130023, P. R. China
Received Date: 05 May 2011
Available Online: 27 September 2011
Fund Project:
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)

国家重点基础研究发展计划项目(973)(2002CBN613406)资助

Abstract: An extensive series of pyrazole aluminum compounds containing an Al₂N₄ center as a pseudoconjugated system were theoretically investigated for their one-photon absorption and two-photon absorption (OPA and TPA) properties by density functional theory (DFT) and Zerner's intermediate neglect of differential overlap (ZINDO) methods. The results indicate that pyrazole aluminum compounds are od TPA materials and that the TPA maximal absorption cross-section (δ_max) can reach 2860.1 GM (1 GM=10^-50 cm⁴·s·photon^-1). By incorporating electron-acceptors in the central core, a π-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 δ_max 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 δ_max. 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 δ_max to some extent.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

二吡唑铝化合物双光子吸收性质的理论研究

English

Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

二吡唑铝化合物双光子吸收性质的理论研究

English

Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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