The reaction mechanism of the azide–alkyne Huisgen cycloaddition

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:2019.0057/v1
Related Identifier https://doi.org/10.1039/C9CP02386K
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:pw-2t
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:214
Provenance
Creator Danese, Martina; Bon, Marta; Piccini, GiovanniMaria; Passerone, Daniele
Publisher Materials Cloud
Contributor Danese, Martina; Passerone, Daniele
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; application/octet-stream; text/markdown
Discipline Materials Science and Engineering