Citation: FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung. Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 555-560. doi: 10.3866/PKU.WHXB201112212 shu

Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)

1.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Received Date: 12 October 2011
Available Online: 21 December 2011
Fund Project: 国家自然科学基金(21043003, 21173095)资助项目 (21043003, 21173095)

Using density functional theory with the B3LYP functional, the optimized structures of the organic alkalides M⁺ aza222M′^- (M, M′ =Li, Na, K, and aza222=Azacryptand[2.2.2]) were calculated. The nonlinear optical (NLO) properties of these species were calculated by the BHandHLYP method. The results indicate that the M⁺aza222M′^- alkalides exhibit very large first hyperpolarizabilities (β₀) up to 1.0×10⁶ a.u. (for M=Li, M′ =K). Both the first hyperpolarizabilities and the M-M′ distances of M⁺aza222M′^- were found to depend on the atomic number of the alkali metal atom M(M′). By comparing the β₀ values of various organic alkalides, aza222 was found to be preferable to the previously investigated complexants in enhancing the first hyperpolarizabilities of alkalides.
- Density functional theory,
- Nonlinear optics,
- Alkalide,
- First hyperpolarizability,
- Cryptand complexant
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1.
沈阳化工大学材料科学与工程学院沈阳 110142

Structures and Nonlinear Optical Properties of the Alkalides M+aza222M′- (M, M′=Li, Na, K)

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通讯作者: 陈斌, bchen63@163.com

Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)