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

LIU Xiao-Ting, 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;, GUO Jing-Fu, AN Di, WANG Dan, REN Ai-Min, FENG Ji-Kang, 东北师范大学物理学院, 长春 130024;,School of Physics, Northeast Normal University, Changchun 130024, P. R. China;, 吉林大学电子科学与工程学院, 长春 130023,College of Electronic Science and Engineering, Jilin University, Changchun 130023, P. R. China
2011 Wuli huaxue xuebao  

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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 Zernerʹs 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 (δmax) can reach 2860.1 GM (1 GM=10 -50
more » ... m 4 •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 δmax 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 δmax. 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.
doi:10.3866/pku.whxb20111013 fatcat:4rnxylmtdjb3xhp6jgzqqrmsdy
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LIU Xiao-Ting, 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;, GUO Jing-Fu, AN Di, WANG Dan, REN Ai-Min, FENG Ji-Kang, 东北师范大学物理学院, 长春 130024;,School of Physics, Northeast Normal University, Changchun 130024, P. R. China;, 吉林大学电子科学与工程学院, 长春 130023,College of Electronic Science and Engineering, Jilin University, Changchun 130023, P. R. China. "Theoretical Study on the Two-Photon Absorption Properties of Pyrazole Aluminum Compounds." Wuli huaxue xuebao 27.10 (2011) 2303-2310