关于柱芳烃的稳定性与形成：一项密度泛函理论研究
On the Stability and Formation of Pillar[]arenes: a DFT Study.
作者信息
Zuilhof Han, Sue Andrew C-H, Escorihuela Jorge
机构信息
School of Pharmaceutical Science & Technology, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, P. R. China.
Laboratory of Organic Chemistry, Wageningen University, Stippeneng 4, Wageningen 6703 WE, The Netherlands.
出版信息
J Org Chem. 2021 Nov 5;86(21):14956-14963. doi: 10.1021/acs.joc.1c01679. Epub 2021 Oct 22.
The increased use of both pillar[5]arenes and pillar[6]arenes, stimulated by increasingly efficient syntheses of both, has brought forward the question as to what drives the intermediates in this Friedel-Crafts ring formation to form a pillar[5]arene, a pillar[6]arene, or any other sized macrocycle. This study sets out to answer this question by studying both the thermodynamics and kinetics involved in the absence and presence of templating solvents using high-end wB97XD/6-311G(2p,2d) DFT calculations.
对柱[5]芳烃和柱[6]芳烃合成效率的不断提高，刺激了它们的更多使用，这就提出了一个问题：在这种傅克环化反应中，是什么驱使中间体形成柱[5]芳烃、柱[6]芳烃或任何其他尺寸的大环化合物。本研究旨在通过使用高端wB97XD/6-311G(2p,2d)密度泛函理论计算，研究在有无模板溶剂存在的情况下所涉及的热力学和动力学，以回答这个问题。
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