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Computational Description of a Huisgen Cycloaddition Inside a Self‐Assembled Nanocapsule
Author(s) -
Goehry Charles,
Besora Maria,
Maseras Feliu
Publication year - 2018
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.201800179
Subject(s) - cycloaddition , chemistry , nanoreactor , acetylene , azide , reactivity (psychology) , click chemistry , computational chemistry , density functional theory , nanotechnology , combinatorial chemistry , organic chemistry , catalysis , medicine , materials science , alternative medicine , pathology
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.