Autor segons l'article: Rodriguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Lemouchi, Cyprien; Allain, Magali; Zorina, Leokadiya; Batail, Patrick
Departament: Química Física i Inorgànica
Autor/s de la URV: Rodríguez Fortea, Antonio
Paraules clau: Rotors Pairs Motion Free-energy Arrays
Resum: © 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.
Àrees temàtiques: 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
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 20403364
Adreça de correu electrònic de l'autor: antonio.rodriguezf@urv.cat
Identificador de l'autor: 0000-0001-5884-5629
Data d'alta del registre: 2024-10-12
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://pubs.rsc.org/en/content/articlelanding/2020/nr/d0nr00858c#!divAbstract
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Nanoscale. 12 (15): 8294-8302
Referència de l'ítem segons les normes 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
DOI de l'article: 10.1039/d0nr00858c
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2020
Tipus de publicació: Journal Publications
Repositori URV