Articles producció científica> Química Física i Inorgànica

Nanoscale rotational dynamics of four independent rotators confined in crowded crystalline layers

  • Identification data

    Identifier: imarina:6248134
    Authors:
    Rodriguez-Fortea, AntonioCanadell, EnricWzietek, PawelLemouchi, CyprienAllain, MagaliZorina, LeokadiyaBatail, Patrick
    Abstract:
    © 2020 The Royal Society of Chemistry. We report a study where Car-Parrinello molecular dynamics simulations and variable-temperature (30-300 K) 1H spin-lattice relaxation time experiments nicely complement each other to characterize the dynamics within a set of four crystalline 1,4-diethynylbicyclo[2.2.2]octane (BCO) rotors assembled in the metal-organic rotor, {Li+4(-CO2-Ph-BCO-py)4(H2O)8}·2DMF. The remarkable finding of this work is that, despite the individual rotational barriers of four rotors being indiscernible and superimposed in a broad relaxation process, we were able to unravel a strongly interrelated series of rotational motions involving disrotatory and conrotatory motions in pairs as well as rotational steps of single rotators, all three processes with similar, sizeable rotational barriers of 6 kcal mol-1. It is noteworthy that DFT molecular dynamics simulations and variable-temperature (30-300 K) proton spin-lattice relaxation time experiments deliver the same high value for the rotational barriers stressing the potential of the combined use of the two techniques in understanding rotational motion at the nanoscale.
  • Others:

    Author, as appears in the article.: Rodriguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Lemouchi, Cyprien; Allain, Magali; Zorina, Leokadiya; Batail, Patrick
    Department: Química Física i Inorgànica
    URV's Author/s: Rodríguez Fortea, Antonio
    Keywords: Rotors Pairs Motion Free-energy Arrays
    Abstract: © 2020 The Royal Society of Chemistry. We report a study where Car-Parrinello molecular dynamics simulations and variable-temperature (30-300 K) 1H spin-lattice relaxation time experiments nicely complement each other to characterize the dynamics within a set of four crystalline 1,4-diethynylbicyclo[2.2.2]octane (BCO) rotors assembled in the metal-organic rotor, {Li+4(-CO2-Ph-BCO-py)4(H2O)8}·2DMF. The remarkable finding of this work is that, despite the individual rotational barriers of four rotors being indiscernible and superimposed in a broad relaxation process, we were able to unravel a strongly interrelated series of rotational motions involving disrotatory and conrotatory motions in pairs as well as rotational steps of single rotators, all three processes with similar, sizeable rotational barriers of 6 kcal mol-1. It is noteworthy that DFT molecular dynamics simulations and variable-temperature (30-300 K) proton spin-lattice relaxation time experiments deliver the same high value for the rotational barriers stressing the potential of the combined use of the two techniques in understanding rotational motion at the nanoscale.
    Thematic Areas: Química Physics, applied Odontología Nanoscience and nanotechnology Nanoscience & nanotechnology Medicina ii Materials science, multidisciplinary Materials science (miscellaneous) Materials science (all) Materiais Matemática / probabilidade e estatística Interdisciplinar General materials science Farmacia Engenharias iv Engenharias iii Engenharias ii Economia Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Biotecnología Biodiversidade Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 20403364
    Author's mail: antonio.rodriguezf@urv.cat
    Author identifier: 0000-0001-5884-5629
    Record's date: 2024-10-12
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2020/nr/d0nr00858c#!divAbstract
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Nanoscale. 12 (15): 8294-8302
    APA: Rodriguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Lemouchi, Cyprien; Allain, Magali; Zorina, Leokadiya; Batail, Patrick (2020). Nanoscale rotational dynamics of four independent rotators confined in crowded crystalline layers. Nanoscale, 12(15), 8294-8302. DOI: 10.1039/d0nr00858c
    Article's DOI: 10.1039/d0nr00858c
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2020
    Publication Type: Journal Publications
  • Keywords:

    Chemistry, Multidisciplinary,Materials Science (Miscellaneous),Materials Science, Multidisciplinary,Nanoscience & Nanotechnology,Nanoscience and Nanotechnology,Physics, Applied
    Rotors
    Pairs
    Motion
    Free-energy
    Arrays
    Química
    Physics, applied
    Odontología
    Nanoscience and nanotechnology
    Nanoscience & nanotechnology
    Medicina ii
    Materials science, multidisciplinary
    Materials science (miscellaneous)
    Materials science (all)
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    General materials science
    Farmacia
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Economia
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências agrárias i
    Chemistry, multidisciplinary
    Biotecnología
    Biodiversidade
    Astronomia / física
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