A flexible, perfluorinated analogue of aluminum fumarate metal-organic framework

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{
  "created": "2025-05-14T09:33:51.800109+00:00", 
  "metadata": {
    "publication_date": "May 21, 2025, 11:53:43", 
    "_oai": {
      "id": "oai:materialscloud.org:2687"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Dipartimento di Chimica, Centro di Riferimento NIS,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Torino,Via G. Quarello 15/A and Via P. Giuria 7, I-10125 Torino, Italy"
        ], 
        "familyname": "Guiotto", 
        "givennames": "Virginia"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica, Biologia e Biotecnologie,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Perugia,Via Elce di Sotto 8, 06123 Perugia, Italy"
        ], 
        "familyname": "Notari", 
        "givennames": "Maria Sole"
      }, 
      {
        "affiliations": [
          "Institut f\u00fcr Anorganische Chemie,Christian-Albrechts-Universit\u00e4tKiel, 24118 Kiel, Germany"
        ], 
        "familyname": "Morelli Venturi", 
        "givennames": "Diletta"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica, Centro di Riferimento NIS,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Torino,Via G. Quarello 15/A and Via P. Giuria 7, I-10125 Torino, Italy"
        ], 
        "familyname": "Ricchebuono", 
        "email": "alberto.ricchebuono@unito.it", 
        "givennames": "Alberto"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica, Biologia e Biotecnologie,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Perugia,Via Elce di Sotto 8, 06123 Perugia, Italy"
        ], 
        "familyname": "Castagnoli", 
        "givennames": "Melissa"
      }, 
      {
        "affiliations": [
          "Institut f\u00fcr Anorganische Chemie,Christian-Albrechts-Universit\u00e4tKiel, 24118 Kiel, Germany"
        ], 
        "familyname": "Meier", 
        "givennames": "Christoph"
      }, 
      {
        "affiliations": [
          "Istituto di Chimica dei Composti Organo Metallici,Unit\u00e0 di Ricerca INSTM, Consiglio Nazionale delle Ricerche,Via Giuseppe Moruzzi 1, 56124 Pisa, Italy"
        ], 
        "familyname": "Nardelli", 
        "givennames": "Francesca"
      }, 
      {
        "affiliations": [
          "Istituto di Chimica dei Composti Organo Metallici,Unit\u00e0 di Ricerca INSTM, Consiglio Nazionale delle Ricerche,Via Giuseppe Moruzzi 1, 56124 Pisa, Italy", 
          "Centro per l\u2019Integrazione della Strumentazione Scientifica dell\u2019Universit\u00e0 di Pisa (CISUP),Lungarno Pacinotti 43/44, 56126 Pisa, Italy"
        ], 
        "familyname": "Calucci", 
        "givennames": "Lucia"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica, Centro di Riferimento NIS,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Torino,Via G. Quarello 15/A and Via P. Giuria 7, I-10125 Torino, Italy"
        ], 
        "familyname": "Signorile", 
        "email": "matteo.signorile@unito.it", 
        "givennames": "Matteo"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica e Chimica Industriale,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Pisa,Via Giuseppe Moruzzi 13, 56124 Pisa, Italy", 
          "Centro per l\u2019Integrazione della Strumentazione Scientifica dell\u2019Universit\u00e0 di Pisa (CISUP),Lungarno Pacinotti 43/44, 56126 Pisa, Italy"
        ], 
        "familyname": "Taddei", 
        "givennames": "Marco"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica, Centro di Riferimento NIS,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Torino,Via G. Quarello 15/A and Via P. Giuria 7, I-10125 Torino, Italy"
        ], 
        "familyname": "Crocell\u00e0", 
        "givennames": "Valentina"
      }, 
      {
        "affiliations": [
          "Dipartimento di Chimica, Biologia e Biotecnologie,Unit\u00e0 di Ricerca INSTM, Universit\u00e0 di Perugia,Via Elce di Sotto 8, 06123 Perugia, Italy"
        ], 
        "familyname": "Costantino", 
        "givennames": "Ferdinando"
      }
    ], 
    "title": "A flexible, perfluorinated analogue of aluminum fumarate metal-organic framework", 
    "keywords": [
      "MOF", 
      "DFT", 
      "vibrational properties", 
      "phase transition"
    ], 
    "version": 1, 
    "is_last": true, 
    "id": "2687", 
    "references": [
      {
        "url": "https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202500130", 
        "type": "Journal reference", 
        "comment": "Paper where the data are discussed", 
        "doi": "10.1002/chem.202500130", 
        "citation": "V. Guiotto, M.S. Notari, D. Morelli Venturi, A. Ricchebuono, M. Castagnoli, C. Meier, F. Nardelli, L. Calucci, M. Signorile, M. Taddei, V. Crocella', F. Costantino, Chem. Eur. J., e202500130 (2025)"
      }
    ], 
    "license_addendum": null, 
    "conceptrecid": "2686", 
    "description": "We report the synthesis of Al-TFS, a novel aluminum metal-organic framework (MOF) based on tetrafluorosuccinic acid (H\u2082TFS), of formula Al(OH)(TFS)\u00b71.5H\u2082O, introducing a new member to the family of perfluorinated MOFs. The structure of the MOF, solved ab-initio from laboratory powder X-ray diffraction data, displays structural analogies with that of the commercially available Al-fumarate (Basolite A520). The structure is composed of 1D infinite OH-bridged Al octahedra chains connected by the dicarboxylic linkers, designing rhombic channels decorated by fluorine atoms. Upon water removal, the MOF undergoes a phase transition leading to a moderate expansion of the unit cell. Volumetric analysis revealed the presence of ultra-micropores with a size lower than 4 \u00c5. Gas sorption measurements demonstrated for Al-TFS a slightly higher CO\u2082 selectivity compared to N\u2082 and CH\u2084 than the Al-fumarate analogue, with peculiar shapes of the isotherms suggesting a dynamic response of the framework to CO\u2082 adsorption. Using different complementary techniques (in situ infrared spectroscopy, powder X-ray diffraction, solid-state nuclear magnetic resonance spectroscopy, gas/vapor sorption), and density functional theory simulations, the flexibility of the new MOF was disclosed, highlighting the significant impact of fluorination in tailoring materials with structural flexibility and peculiar adsorption properties.\nThis record contains the structural models for the Al-TFS (TFS = tetrafluorosuccinate) in its hydrated and dehydrated phases. IR spectra have been simulated for both structures and allowed tracking the associated phase transition via comparison with experimental results.", 
    "edited_by": 576, 
    "status": "published", 
    "mcid": "2025.78", 
    "doi": "10.24435/materialscloud:d6-dy", 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 1778, 
    "_files": [
      {
        "key": "INCAR_opt", 
        "description": "INCAR (VASP input file) for geometry optimization", 
        "size": 457, 
        "checksum": "md5:038442a49523dec15621e35754654318"
      }, 
      {
        "key": "INCAR_freq", 
        "description": "INCAR (VASP input file) for frequency calculation", 
        "size": 476, 
        "checksum": "md5:e88cafa0fce6287cbaab731160f67701"
      }, 
      {
        "key": "evacuated.vasp", 
        "description": "Optimized structure (VASP CONTCAR format) of evacuated Al-TFS", 
        "size": 6914, 
        "checksum": "md5:15fa4deffd9f79a24a50e51318773a20"
      }, 
      {
        "key": "as-synthesized.vasp", 
        "description": "Optimized structure (VASP CONTCAR format) of as-synthesized Al-TFS", 
        "size": 4296, 
        "checksum": "md5:ba9bae6a9bbf2a1fc072a9b2e82b5dd9"
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    ]
  }, 
  "id": "2687", 
  "updated": "2025-05-21T09:53:43.918201+00:00", 
  "revision": 10
}