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首页> 外文期刊>Journal of nonlinear optical physics & materials >Synthesis, crystal structure, spectroscopic studies and Ab-initio calculations on third-order optical nonlinearity of a five-coordinate chloroiron(III) complex
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Synthesis, crystal structure, spectroscopic studies and Ab-initio calculations on third-order optical nonlinearity of a five-coordinate chloroiron(III) complex

机译：五配位三价铁（III）配合物的三阶光学非线性的合成，晶体结构，光谱研究和从头算

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摘要

A five-coordinate chloroiron(III) complex has been synthesized and characterized by X-ray diffraction analysis and UV-Vis spectroscopy. The maximum one-photon absorption ( OPA) wavelengths recorded by both linear optical measurements and quantum mechanical computations using the configuration interaction ( CI) method are estimated to be shorter than 400 nm in the UV region, showing good optical transparency to visible light. To investigate the microscopic third-order nonlinear optical ( NLO) behavior of the title compound, we have computed both dispersion-free ( static) and also frequency-dependent( dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) at lambda = 825 - 1125 nm and 1050 - 1600 nm wavelength areas using the time- dependent Hartree - Fock ( TDHF) method. The ab- initio calculation results with non- zero values on ( hyper) polarizabilities indicate that the synthesized molecule might possess microscopic third- order NLO phenomena.
机译：合成了五配位的三价氯铁（III）配合物，并通过X射线衍射分析和UV-Vis光谱进行了表征。通过线性光学测量和使用配置相互作用（CI）方法的量子力学计算记录的最大单光子吸收（OPA）波长估计在UV区域短于400 nm，显示出对可见光的良好光学透明性。为了研究标题化合物的微观三阶非线性光学（NLO）行为，我们计算了λ=时的无色散（静态）和频率相关（动态）线性极化率（α）和第二超极化率（γ）。使用随时间变化的Hartree-Fock（TDHF）方法，测量825-1125 nm和1050-1600 nm波长区域。 （超）极化率的非零值从头算计算结果表明，合成的分子可能具有微观的三阶NLO现象。

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