On the Stability and Formation of Pillar[n]arenes: a DFT Study
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On the Stability and Formation of Pillar[n]arenes: a DFT Study

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On the Stability and Formation of Pillar[n]arenes: a DFT Study

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Zuilhof, Han; Sue, Andrew C.-H.; Escorihuela Fuentes, Jorge
This document is a artículoDate2021
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.

    Zuilhof, Han Sue, Andrew C.-H. Escorihuela Fuentes, Jorge 2021 On the Stability and Formation of Pillar[n]arenes: a DFT Study Journal of Organic Chemistry 86 21 14956 14963
https://doi.org/10.1021/acs.joc.1c01679

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