The reaction mechanism of the azide–alkyne Huisgen cycloaddition
- Empa, Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland
- Department of Chemistry and Applied Bioscience, ETH Zurich, c/o USI Campus, Lugano, Switzerland
DOI10.24435/materialscloud:2019.0057/v1 (version v1, submitted on 09 October 2019)
How to cite this entry
Martina Danese, Marta Bon, GiovanniMaria Piccini , Daniele Passerone, The reaction mechanism of the azide–alkyne Huisgen cycloaddition, Materials Cloud Archive (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.
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|422.2 MiB||tar file containing all data|
|42.5 KiB||README file in yaml format detailing the content of the record|
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and plot the raw version of experimental images
09 October 2019 [This version]