Abstract

This work is dedicated to the study of structural, morphological, and optical properties of stable isoindole derivative, which keeps o-quinoid structure. Corresponding properties were studied using X-ray diffraction, SEM, and UV-Vis methods. The geometry of the target molecule was optimized using the M06-2x/cc-pVTZ method. Theoretical UV-Vis spectra were calculated using two methods: CAM-B3LYP/cc-pVTZ and W97X/cc-VTZ + PCM (CH₃CN), and the obtained results sufficiently correlate with the experimental data.

中文翻译：

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3-[3-(4-chlorophenyl)-2-(4-fluorophenyl)-2H-isoindol-1-yl]-1-phenylpyrrolidine-2,5-dione 作为太阳能电池应用的候选者

摘要

这项工作致力于研究保持邻醌结构的稳定异吲哚衍生物的结构、形态和光学性质。使用 X 射线衍射、SEM 和 UV-Vis 方法研究了相应的特性。使用 M06-2x/cc-pVTZ 方法优化目标分子的几何形状。使用两种方法计算理论 UV-Vis 光谱：CAM-B3LYP/cc-pVTZ 和 W97X/cc-VTZ + PCM (CH ₃ CN)，所得结果与实验数据充分相关。