materialscloud:2019.0057/v1
Published October 9, 2019 | Version v1
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The reaction mechanism of the azide–alkyne Huisgen cycloaddition

Creators

  • 1. Empa, Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland
  • 2. Department of Chemistry and Applied Bioscience, ETH Zurich, c/o USI Campus, Lugano, Switzerland

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Description

In a recent publication we inspected the mechanism of the azide–alkyne Huisgen cycloaddition. We studied the dynamical aspects of the process using metadynamics computer simulations. We focused on the conformational aspects that determine the course of the reaction and characterize its free energy landscape. This record contains data related to the calculations discussed in the publication.

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References

Journal reference (Manuscript in which the results are presented)
Phys. Chem. Chem. Phys. 21, 19281-19287 (2019), doi: 10.1039/C9CP02386K