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

Han Zuilhof*, Andrew C.H. Sue, Jorge Escorihuela*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)14956-14963
JournalJournal of Organic Chemistry
Volume86
Issue number21
Early online date22 Oct 2021
DOIs
Publication statusPublished - 2021

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