6,12-二乙炔基茚并[1,2-b]芴系列衍生物的非线性光学性质

doi:10.3866/PKU.WHXB201209283

Abstract

Abstract:

The polarizabilities (α_s) and second hyperpolarizabilities (γ_s) of a series of 6,12-diethynylindeno[1,2-b]fluorene derivatives were investigated by the density functional theory CAM-B3LYP method. The calculated results indicate that these molecules possess considerably large second hyperpolarizabilities. Replacing the 6,12-hydrogen atoms on indeno[1,2-b]fluorene molecules by ethynyl silyl or oxygen atoms results in a change in the geometry of the molecular structure, which affects the nonlinear optical (NLO) properties. Introducing ethynyl silyl groups into the molecules can increase the α_s and γ_s values, while these values decrease introducing oxygen atoms into the molecules. Also, the γ_s values depend on the 2, 8-disubstituted R groups (R=H, F, CH₃) of the indeno[1,2-b]fluorene molecules. When R is methyl, the molecule has much larger α_s and γ_s values. Moreover, according to time-dependent density functional theory calculations on the indeno[1,2-b]fluorene series, the maximum absorption wavelength of the ethynyl silyl derivatives display a bathochromic shift due to increasing conjugation, while a blue shift of the maximum absorption wavelengths are observed in the oxygen-substituted derivatives because the conjugation decreases as the molecular structure is distorted.

Key words: Indeno[1,2-b]fluorene derivative, Geometric configuration, Nonlinear optical property, Absorption spectrum, Density functional theory

SONG Hong-Juan, ZHANG Meng-Ying, SUN Xiu-Xin, SUN Shi-Ling QIU Yong-Qing. Nonlinear Optical Properties of a Series of 6,12-Diethynylindeno[1,2-b]fluorene Derivatives[J]. Acta Phys. -Chim. Sin. 2012, 28(12), 2839-2844. doi: 10.3866/PKU.WHXB201209283

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Nonlinear Optical Properties of a Series of 6,12-Diethynylindeno[1,2-b]fluorene Derivatives

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