The reaction mechanism of the azide–alkyne Huisgen cycloaddition


JSON Export

{
  "id": "214", 
  "revision": 1, 
  "metadata": {
    "description": "In a recent publication we inspected the mechanism of the  azide\u2013alkyne 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.", 
    "is_last": true, 
    "doi": "10.24435/materialscloud:2019.0057/v1", 
    "id": "214", 
    "publication_date": "Oct 09, 2019, 00:00:00", 
    "title": "The reaction mechanism of the azide\u2013alkyne Huisgen cycloaddition", 
    "references": [
      {
        "comment": "Manuscript in which the results are presented", 
        "url": "", 
        "type": "Journal reference", 
        "citation": "Phys. Chem. Chem. Phys. 21, 19281-19287 (2019)", 
        "doi": "10.1039/C9CP02386K"
      }
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:214"
    }, 
    "edited_by": 98, 
    "contributors": [
      {
        "familyname": "Danese", 
        "givennames": "Martina", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "email": "martina.danese@empa.ch"
      }, 
      {
        "familyname": "Bon", 
        "givennames": "Marta", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ]
      }, 
      {
        "familyname": "Piccini", 
        "givennames": "GiovanniMaria", 
        "affiliations": [
          "Department of Chemistry and Applied Bioscience, ETH Zurich, c/o USI Campus, Lugano, Switzerland"
        ]
      }, 
      {
        "familyname": "Passerone", 
        "givennames": "Daniele", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "email": "daniele.passerone@empa.ch"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "213", 
    "keywords": [
      "MARVEL", 
      "metadynamics", 
      "MARVEL/DD3", 
      "Huisgen cycloaddition"
    ], 
    "owner": 26, 
    "license_addendum": "", 
    "mcid": "2019.0057/v1", 
    "version": 1, 
    "_files": [
      {
        "description": "tar file containing all data", 
        "key": "data.tgz", 
        "checksum": "md5:6e86c00aeb5852bef03e1cdf2fd6f217", 
        "size": 442701083
      }, 
      {
        "description": "README file in yaml format detailing the content of the record", 
        "key": "ReadMe.yaml", 
        "checksum": "md5:e60544403a06186731463431cf7a20b5", 
        "size": 43487
      }, 
      {
        "description": "example of jupyter notebook to read the README.yaml file, extract files from the tar\r\nand plot the raw version of experimental images", 
        "key": "Read_YAML.ipynb", 
        "checksum": "md5:0b0f0b7becf356e28bc102f693d2a2b0", 
        "size": 14803
      }
    ], 
    "status": "published"
  }, 
  "created": "2020-05-12T13:53:13.961715+00:00", 
  "updated": "2019-10-09T00:00:00+00:00"
}