Novel elongated resorcine[4]arene-based tubular cavitands were synthesized via various consecutive reaction steps including homogeneous catalytic carbonylation and cross-coupling processes. The effect of carbon monoxide pressure and different nucleophiles on the selectivity was examined and described. Molecular dynamics and DFT PBEPBE/6-31G(d,p) studies have been carried out for these new deepened cavitand structures to reveal the exact geometry, then QTAIM analysis at B3LYP-D3/def2-TZVP level was performed to shed light on the potential intramolecular weak interactions which have stabilizing effect on the cavitand structures.

中文翻译：

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钯催化羰基合成及细长管状空泡的理论研究

通过各种连续的反应步骤，包括均相催化羰基化和交叉偶联过程，合成了新颖的基于间苯二酚[4]芳烃的管状空泡。研究并描述了一氧化碳压力和不同亲核试剂对选择性的影响。已经对这些新的加深的空泡结构进行了分子动力学和DFT PBEPBE / 6-31G（d，p）研究，以揭示确切的几何形状，然后在B3LYP-D3 / def2-TZVP水平进行了QTAIM分析，以阐明对空泡结构具有稳定作用的潜在分子内弱相互作用。