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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >High-Pressure Studies of 1,3,5,7-CycIooctatetraene:Experiment and Theory
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High-Pressure Studies of 1,3,5,7-CycIooctatetraene:Experiment and Theory

机译：1,3,5,7-环辛酸酯的高压研究：实验与理论

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摘要

High-pressure studies of 1,3,5,7-cyclooctatetraene have been performed by using Raman spectroscopy up to 16 GPa and compared with complementary density functional calculations.Angular-dispersive X-ray diffraction studies were also performed in the solid state at elevated pressure.The lattice constants of solid 1,3,5,7-cyclooctatetraene obtained from the X-ray diffraction pattern taken at 3.8 GPa and room temperature are in good agreement with theoretical results.At least two phase transitions were observed during pressure increase followed by the loss of long-range crystallographic order,which was also associated with a strong pressure-induced luminescence that allowed estimation of band gap alterations with pressure.
机译：使用拉曼光谱法对高达1,3,5,5,7-环辛烯进行了高压研究，并与互补密度泛函计算进行了比较。还对固态时在高温下进行的角分散X射线衍射研究进行了研究从3.8 GPa和室温下的X射线衍射图获得的固体1,3,5,7-环辛烯的晶格常数与理论结果吻合良好，在升压过程中至少观察到两个相变由于失去了长程晶体学顺序，这也与强压力诱导的发光有关，从而可以估计带隙随压力的变化。

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