Xiao-Hong Shang

Jilin University, Changchun, Jilin Sheng, China

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Publications (4)5.21 Total impact

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    ABSTRACT: Three molecules with different centers (boron and nitrogen) and peripheral substituted groups [N(CH3)2 and CN] have been theoretically studied with B3LYP/6-31G(d) associated with ZINDO and sum-over-states methods. The maximum two-photon absorption cross-section δmax of the molecule with boron (B) center and N(CH3)2 peripheral group is larger than that of the molecule with nitrogen (N) center and N(CH3)2 peripheral group. As for the two molecules with N center, the δmax is obviously increased with the change from N(CH3)2 to CN group. This indicates that the large intramolecular charge transfer is in favor of the TPA response.
    Journal of Luminescence 01/2009; · 2.14 Impact Factor
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    ABSTRACT: Two series of three-branched fluorenylene–vinylene compounds with different centers (B, N) and peripheral substituted groups were investigated. The equilibrium geometries and electronic structures were obtained by using the density functional theory B3LYP and 6-31G basis set. The one- and two-photon absorption properties of all the molecules were studied theoretically with a ZINDO–SOS method in detail. It can be seen that the maximum one-photon absorption (OPA) intensities and the maximum two-photon absorption (TPA) cross sections values δmax are gradually increased with the stronger electron-donating capability [H
    Journal of Molecular Structure-theochem - J MOL STRUC-THEOCHEM. 01/2009; 905(1):113-118.
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    ABSTRACT: Two series of bis(styryl)benzene derivatives (BSBD), namely the single-BSBD and the double-BSBD, were investigated. The equilibrium geometries and electronic structures were obtained by using the density functional theory B3LYP and 6-31G basis set. In succession, the one- and two-photon absorption properties of all the molecules were studied theoretically with a ZINDO-SOS (sum-over-states) method in detail. It can be seen that the double-BSBDs have larger two-photon absorption (TPA) cross sections in the visible-IR range than the corresponding single-BSBDs, demonstrating that increasing the molecular dimension is a very effective method to enhance the values of the TPA cross sections. On the other hand, it can be also noticed that the values of the TPA cross sections are correlative with the ability of donating (accepting) electrons of the terminal substituent groups R [N(CH3)2, CH3, H and CF3] in these molecules. That is, the intramolecular charge transfer is also a factor for the enhancement of the TPA efficiency. To sum up, the idea of increasing the molecular dimension to enhance the TPA cross section value is a helpful direction to explore better TPA materials for practical applications. And the double-BSBD molecules are promising TPA materials for the further investigation from the standpoint of the high transparency and the larger TPA cross sections.
    Chinese Journal of Chemistry 01/2008; 26(1):77 - 84. · 0.92 Impact Factor
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    ABSTRACT: A dipolar molecule and two series of fluorene derivatives have been theoretically studied with B3LYP/6-31G(d) associated with ZINDO–SOS method. The different peripheral groups and lengthening the bridge have effect on the one-photon absorption. The maximum two-photon absorption cross sections δmax for the fluorene derivative (1B) is more than three times as that of the dipolar counterpart (S1). The δmax are obviously increased as the conjugation length increases from the series 1 molecules to the series 2 counterparts. Meanwhile, the δmax are increased with the stronger electron-donating (accepting) capability.
    Chemical Physics Letters 01/2008; 453(4):129-135. · 2.15 Impact Factor