materialscloud:2019.0057/v1

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.

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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Files

File name Size Description
data.tgz
MD5md5:6e86c00aeb5852bef03e1cdf2fd6f217
422.2 MiB tar file containing all data
ReadMe.yaml
MD5md5:e60544403a06186731463431cf7a20b5
42.5 KiB README file in yaml format detailing the content of the record
Read_YAML.ipynb
MD5md5:0b0f0b7becf356e28bc102f693d2a2b0
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

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

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

Keywords

MARVEL metadynamics MARVEL/DD3 Huisgen cycloaddition

Version history:

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