Autor según el artículo: Rodríguez-Fortea A; Canadell E; Wzietek P; Lemouchi C; Allain M; Zorina L; Batail P

Departamento: Química Física i Inorgànica

Autor/es de la URV: Rodríguez Fortea, Antonio

Palabras clave: Rotors Pairs Motion Free-energy Arrays

Resumen: © 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.

Áreas temáticas: 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

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 20403364

Direcció de correo del autor: antonio.rodriguezf@urv.cat

Identificador del autor: 0000-0001-5884-5629

Fecha de alta del registro: 2023-02-19

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2020/nr/d0nr00858c#!divAbstract

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Nanoscale. 12 (15): 8294-8302

Referencia de l'ítem segons les normes APA: Rodríguez-Fortea A; Canadell E; Wzietek P; Lemouchi C; Allain M; Zorina L; Batail P (2020). Nanoscale rotational dynamics of four independent rotators confined in crowded crystalline layers. Nanoscale, 12(15), 8294-8302. DOI: 10.1039/d0nr00858c

DOI del artículo: 10.1039/d0nr00858c

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2020

Tipo de publicación: Journal Publications