硼酰化碳正离子衍生物[2,6-BHOCCH]的质子化：理论与实验研究。
Protonation of Borylated Carboxonium Derivative [2,6-BHOCCH]: Theoretical and Experimental Investigation.
机构信息
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, 117907 Moscow, Russia.
Faculty of Chemistry, Higher School of Economics, Myasnitskaya yl., 101000 Moscow, Russia.
出版信息
Int J Mol Sci. 2022 Apr 10;23(8):4190. doi: 10.3390/ijms23084190.
The process of protonation of [2,6-BHOCCH] was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-BHOCCH] were found. The process of protonation was carried out in the presence of an excess of trifluoromethanesulfonic acid CFSOH at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-BHOCCH*H] was established using NMR data and the results of DFT calculations. An additional proton atom H was found to be localized on one of the facets that was opposite the boron atom in a substituted position, and which bonded mainly with one apical boron atom. The main descriptors of the B-H bond were established theoretically using QTAIM and NBO approaches. In addition, the mechanism of [2,6-BHOCCH] protonation was investigated.
[2,6-BHOCCH]的质子化过程进行了理论和实验研究。找到了最适合该衍生物[2,6-BHOCCH]质子化的条件。质子化过程是在过量三氟甲磺酸 CFSOH 的存在下，在室温下于二氯甲烷溶液中进行的。利用 NMR 数据和 DFT 计算的结果，确定了所得配合物[2,6-BHOCCH*H]的结构。发现额外的质子原子 H 定位在取代位置上与硼原子相对的一个面上，主要与一个顶端硼原子键合。使用 QTAIM 和 NBO 方法从理论上确定了 B-H 键的主要描述符。此外，还研究了[2,6-BHOCCH]的质子化机理。
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