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首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >Optical absorption measurements and quantum-chemical simulations of optical properties of novel fluoro derivatives of pyrazoloquinoline
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Optical absorption measurements and quantum-chemical simulations of optical properties of novel fluoro derivatives of pyrazoloquinoline

机译：吡唑并喹啉新型氟衍生物的光吸收测量和光学性质的量子化学模拟

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摘要

The results of experimental research and quantum-chemical simulations of the absorption spectra of 1( 4-fluorophenyl)-3,4-diphenyl, 3-(4-fluorophenyl)-1,4-diphenyl, and 4-(4-fluorophenyl)-1,3-diphenyl-pyrazolo[3,4-b] quinoline are presented. Although the fluorine atom is located on different phenyl rings in these molecules, the absorption spectra do not differ significantly. Semi-empirical AM1, PM3 and RM1 methods, as well as ab initio ADF code-based calculations were used to optimize geometry, calculate the infrared and visible spectra of the afore mentioned compounds and analyze the molecular orbitals schemes. The results of calculations are in good agreement with the experimental data. It was also demonstrated that the positions of the fluorescence maxima depend significantly on the solvent (contrary to the absorption spectra), in which the molecules are embedded, which allows for manipulating with fluorescence properties of the synthesized molecules by changing the solvent.
机译：1（4-氟苯基）-3,4-二苯基，3-（4-氟苯基）-1,4-二苯基和4-（4-氟苯基）的吸收光谱的实验研究和量子化学模拟的结果给出了-1，3-二苯基-吡唑并[3，4-b]喹啉。尽管在这些分子中氟原子位于不同的苯环上，但吸收光谱没有明显不同。使用半经验AM1，PM3和RM1方法以及从头开始的基于ADF代码的计算来优化几何形状，计算上述化合物的红外光谱和可见光谱并分析分子轨道方案。计算结果与实验数据吻合良好。还证明了荧光最大值的位置很大程度上取决于溶剂（与吸收光谱相反），分子被嵌入其中，这允许通过改变溶剂来控制合成分子的荧光性质。

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