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
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
Entity: Universitat Rovira i Virgili
Journal publication year: 2020
Publication Type: Journal Publications
Repositori URV