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CO2 Capture with Silylated Ethanolamines and Piperazines.
ChemistryOpen ( IF 2.3 ) Pub Date : 2019-12-11 , DOI: 10.1002/open.201900269
Marcus Herbig 1 , Lia Gevorgyan 1 , Moritz Pflug 1 , Jörg Wagler 1 , Sandra Schwarzer 1 , Edwin Kroke 1
Affiliation  

Amine treatment is commonly used to capture CO2 from exhaust gases and from ambient air. The Si−N bond in aminosilanes is capable of reacting with CO2 more readily than amines. In the current study we have synthesized trimethylsilylated ethanolamines, diethanolamines and piperazines and investigated their reaction toward CO2. All products were characterized by 1H, 13C, and 29Si NMR, RAMAN spectroscopy as well as mass spectrometry. The product of a twofold CO2‐insertion into bis‐trimethylsilylated piperazine was analysed by single‐crystal X‐ray diffraction. Furthermore, quantum chemical calculations (DFT) were used to supplement the experimental results. Geometry optimizations and NBO calculations for each starting material were carried out at the B3LYP level with different basis sets. DFT calculations at the B3LYP, WB97XD and M062x level were conducted for geometry optimization and frequency calculations to examine the thermochemical data. The calculations were carried out both for the gas phase and in solvent environment. The calculated reaction enthalpies varied between −37 and −107 kJ mol−1, while experimental values around −100 kJ mol−1 were determined.

中文翻译:

使用硅烷化乙醇胺和哌嗪捕获 CO2。

胺处理通常用于从废气和环境空气中捕获 CO 2 。氨基硅烷中的 Si-N 键比胺更容易与 CO 2反应。在目前的研究中,我们合成了三甲基硅烷化乙醇胺、二乙醇胺和哌嗪,并研究了它们对 CO 2的反应。所有产品均通过1 H、13 C 和29 Si NMR、拉曼光谱以及质谱进行了表征。双重CO 2的产物通过单晶 X 射线衍射分析插入双三甲基甲硅烷基化哌嗪。此外,量子化学计算(DFT)被用来补充实验结果。每种起始材料的几何优化和 NBO 计算在 B3LYP 水平上使用不同的基组进行。在 B3LYP、WB97XD 和 M062x 级别进行 DFT 计算以进行几何优化和频率计算以检查热化学数据。在气相和溶剂环境中都进行了计算。计算的反应焓在-37 和-107 kJ mol -1之间变化,而实验值在-100 kJ mol -1左右。
更新日期:2019-12-11
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