Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks


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{
  "revision": 4, 
  "metadata": {
    "publication_date": "Dec 01, 2021, 17:42:01", 
    "_oai": {
      "id": "oai:materialscloud.org:1122"
    }, 
    "license": "Creative Commons Attribution 4.0 International", 
    "description": "Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S1 energy must be at least twice that of T1 - has limited the range of materials capable of SF. We propose heteroatom oxidation as a robust strategy to achieve sufficient S1/T1 splitting, and demonstrate the potential of this approach for intramolecular SF.", 
    "contributors": [
      {
        "familyname": "Blaskovits", 
        "affiliations": [
          "Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "jacob.blaskovits@epfl.ch", 
        "givennames": "J. Terence"
      }, 
      {
        "familyname": "Fumanal", 
        "affiliations": [
          "Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "maria.fumanal@epfl.ch", 
        "givennames": "Maria"
      }, 
      {
        "familyname": "Vela", 
        "affiliations": [
          "Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "sergi.vela@epfl.ch", 
        "givennames": "Sergi"
      }, 
      {
        "familyname": "Cho", 
        "affiliations": [
          "Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "yuri.cho@epfl.ch", 
        "givennames": "Yuri"
      }, 
      {
        "familyname": "Corminboeuf", 
        "affiliations": [
          "Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "clemence.corminboeuf@epfl.ch", 
        "givennames": "Cl\u00e9mence"
      }
    ], 
    "edited_by": 576, 
    "title": "Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks", 
    "conceptrecid": "1121", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:m1-dg", 
    "mcid": "2021.204", 
    "_files": [
      {
        "size": 120542, 
        "key": "relevant_dimer_data.csv", 
        "checksum": "md5:bcfde31e1c08f5defa71b01073c0d57d", 
        "description": "Summary of all data for donor-acceptor dimers"
      }, 
      {
        "size": 6049, 
        "key": "relevant_monomer_data.csv", 
        "checksum": "md5:8192479718e2632ed61f5b881f81826d", 
        "description": "Summary of all data for non-oxidized and oxidized building blocks"
      }, 
      {
        "size": 4112, 
        "key": "README", 
        "checksum": "md5:d6d6f2bd8fae024d75b65f468d84448e", 
        "description": "Readme file with information on the database folder and contents of csv files"
      }, 
      {
        "size": 486714585, 
        "key": "ALL_DATA_SF_paper_3.tar.bz2", 
        "checksum": "md5:682b777c569f537d4ec231a2d38df603", 
        "description": "Compressed folder containing all computations reported in the paper"
      }
    ], 
    "id": "1122", 
    "keywords": [
      "EPFL", 
      "singlet fission", 
      "excited states", 
      "conjugated polymers", 
      "donor-acceptor systems"
    ], 
    "is_last": true, 
    "status": "published", 
    "references": [
      {
        "comment": "Paper in which the method is described", 
        "type": "Journal reference", 
        "citation": "J. T. Blaskovits, M. Fumanal, S. Vela, Y. Cho, C. Corminboeuf, Chem. Commun. (2021) Submitted."
      }
    ], 
    "version": 1, 
    "owner": 274
  }, 
  "id": "1122", 
  "created": "2021-12-01T11:00:45.154352+00:00", 
  "updated": "2021-12-01T16:42:02.005276+00:00"
}