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The reaction mechanism of the azide–alkyne Huisgen cycloaddition

Martina Danese1*, Marta Bon1, GiovanniMaria Piccini2, Daniele Passerone1*

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

* Corresponding authors emails: martina.danese@empa.ch, daniele.passerone@empa.ch
DOI10.24435/materialscloud:2019.0057/v1 [version v1]

Publication date: Oct 09, 2019

How to cite this record

Martina Danese, Marta Bon, GiovanniMaria Piccini, Daniele Passerone, The reaction mechanism of the azide–alkyne Huisgen cycloaddition, Materials Cloud Archive 2019.0057/v1 (2019), doi: 10.24435/materialscloud:2019.0057/v1.


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.

Materials Cloud sections using this data

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File name Size Description
422.2 MiB tar file containing all data
42.5 KiB README file in yaml format detailing the content of the record
14.5 KiB example of jupyter notebook to read the README.yaml file, extract files from the tar and plot the raw version of experimental images


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

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


MARVEL metadynamics MARVEL/DD3 Huisgen cycloaddition

Version history:

2019.0057/v1 (version v1) [This version] Oct 09, 2019 DOI10.24435/materialscloud:2019.0057/v1