Dataset for article "Lewis Acidic Aluminosilicates: Synthesis, 27Al MQ/MAS NMR, and DFT-Calculated 27Al NMR Parameters" in Inorganic Chemistry 2024, 63, 5, 2679–2694

Dataset for article "Lewis Acidic Aluminosilicates: Synthesis, 27Al MQ/MAS NMR, and DFT-Calculated 27Al NMR Parameters" in Inorganic Chemistry 2024, 63, 5, 2679–2694, https://doi.org/10.1021/acs.inorgchem.3c04035. The directory Data contains the figures (SVG vector graphics), generating python scripts, and source data files for the manuscript. Running the scripts requires Python 3, NumPy, and MatPlotLib packages. Some SVG figures were further annotated or modified in Inkscape. Reaction schemes were composed in Microsoft PowerPoint (PPTX files also included) and exported to SVG. 27Al_MAS_NMR/ - Figures of 1D 27Al MAS NMR and 2D 27Al TQ/MAS NMR spectra of all products (1-16). - Figures of 1D slices through the maxima of the resonances in the 27Al TQ/MAS NMR spectra and the corresponding line shape simulation fits. DFT_NMR_XYZ/ - Optimized geometrical structures (XYZ format) of molecules included in the DFT computational study of the 27Al NMR parameters. Figures/ - All other figures and reaction schemes, sorted by figure.本数据集为发表于《无机化学》（Inorganic Chemistry）2024年第63卷第5期、页码2679–2694的论文《路易斯酸性铝硅酸盐：合成、27Al多量子魔角旋转核磁共振（27Al MQ/MAS NMR）及密度泛函理论（DFT）计算的27Al核磁共振参数》配套，其DOI为https://doi.org/10.1021/acs.inorgchem.3c04035。 Data目录包含该论文配套的插图（SVG矢量图形）、生成插图的Python脚本及原始数据文件。运行上述脚本需依赖Python 3、NumPy与MatPlotLib软件包。部分SVG插图已通过Inkscape进行额外标注与修改。反应流程示意图通过Microsoft PowerPoint制作（配套PPTX文件已一并收录）并导出为SVG格式。 27Al_MAS_NMR/ 目录： - 全部16个产物的一维27Al魔角旋转核磁共振（27Al MAS NMR）谱图与二维27Al三量子魔角旋转核磁共振（27Al TQ/MAS NMR）谱图； - 27Al三量子魔角旋转核磁共振谱图中共振峰最大值处的一维切片谱图及其对应的线形模拟拟合结果。 DFT_NMR_XYZ/ 目录： - 27Al核磁共振参数密度泛函理论计算研究中涉及的分子优化几何结构（XYZ格式文件）。 Figures/ 目录： - 其余所有插图与反应流程示意图，按图序分类归档。