Computational Description of a Huisgen Cycloaddition Inside a Self-Assembled Nanocapsule

Charles Goehry, Maria Besora, Feliu Maseras

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9 Citations (Scopus)


© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Density functional theory calculations are applied to the study of a cycloaddition reaction between phenyl acetylene and phenyl azide taking place inside a self-assembled nanoreactor derived from the coupling of two resorcinarene-derived units. Calculations are applied to all steps in the reactivity of the system: self-assembly, guest trapping, guest exchange, in-core reaction, and product release. A reaction network is built, and the evolution of concentrations of a large variety of species over a range of time scales is obtained through the application of a kinetic model. The modeled behavior of the nanocapsule and its guests reproduces the experimental observations and completes our knowledge and understanding of this chemical system.
Original languageEnglish
Pages (from-to)2103-2109
JournalEuropean Journal of Organic Chemistry
Issue number18
Publication statusPublished - 15 May 2018


  • 1,3 Huisgen cycloaddition
  • Density functional calculations
  • Kinetics
  • Nanocapsules
  • Resorcin[4]arenes
  • Self-assembly
  • Supramolecular chemistry


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