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Theoretical Studies on Electronic Structures and Third-order Nonlinear Optical Properties of Di-metallocene Complexes Zn2(η5-E5)2(E=N, P, As, Sb)

ZHAO Shu-Kui1, SUN Xiu-Yun1*, FANG Liang2, ZHU Yu-Lan3*   

    1. School of Science Jilin Institute of Chemical Technology, Jilin 132022, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    3. Department of Chemistry, Huaiyin Teachers College, Huai'an 223001, China
  • Received:2007-01-28 Revised:1900-01-01 Online:2007-09-10 Published:2007-09-10
  • Contact: SUN Xiu-Yun

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Abstract: Electronic structures of di-metallocene complexes Zn2(η5-E5)2(E=N, P, As, Sb) were investigated with DFT PBE0 method. Charge distribution and bonding characters are analyzed with Natural Bond Orbital(NBO) Theory. The results show that a single σ-bond of Zn—Zn exists in these complexes with a nearly pure s character. The nonlinear third-order polarizabilities(γ) were calculated for the four di-metallocene complexes by time-dependent density functional theory(TD-DFT ) combined with sum-over-states(SOS) method. The calculated results show that γ value is in direct proportion to the maximum absorption wavelength(λmax). Analysis of the main contributions to the third-order polarizability suggests that electron transfer(Zn—Zn σ-bond →Zn—Zn σ*-bond ) along z-axis direction plays a key role in the nonlinear optical response.

Key words: Di-metallocene complexes, NLO property, NBO, TD-DFT, SOS method

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