Citation: SONG Hong-Juan, ZHANG Meng-Ying, SUN Xiu-Xin, QIU Yong-Qing, . Nonlinear Optical Properties of a Series of 6,12-Diethynylindeno[1,2-b]fluorene Derivatives[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201209283 shu

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

1.
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Corresponding author: , qiuyq466@nenu.edu.cn
Received Date: 11 June 2012
Available Online: 28 September 2012
Fund Project: 国家自然科学基金(21173035) (21173035)吉林省自然科学基金(20101154)资助项目 (20101154)

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