Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics

Here we present a study where what can be seen as a static modulation wave encompassing four successive arrays of interacting iodine atoms in crystalline 1,4-Bis((4′-(iodoethynyl)phenyl) ethynyl)bicyclo[2,2,2]octane rotors changes the structure from one-half molecule to three-and-a-half molecules in...

Descripción completa

Detalles Bibliográficos
Autores: Simonov, Sergey, Zorina, Leokadiya, Wzietek, Pawel, Rodríguez Fortea, Antonio, Canadell, Enric, Mézière, Cécile, Bastien, Guillaume, Lemouchi, Cyprien, Garcia Garibay, Miguel A., Batail, Patrick
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/167550
Acceso en línea:http://hdl.handle.net/10261/167550
Access Level:acceso abierto
Palabra clave:DFT calculations
Mechanism of rotation
Molecular rotors
Rotational barriers
Self-assembly
Solid state NMR
id ES_766e0107fb7569ebd662389d4c8100da
oai_identifier_str oai:digital.csic.es:10261/167550
network_acronym_str ES
network_name_str España
repository_id_str
spelling Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors DynamicsSimonov, SergeyZorina, LeokadiyaWzietek, PawelRodríguez Fortea, AntonioCanadell, EnricMézière, CécileBastien, GuillaumeLemouchi, CyprienGarcia Garibay, Miguel A.Batail, PatrickDFT calculationsMechanism of rotationMolecular rotorsRotational barriersSelf-assemblySolid state NMRHere we present a study where what can be seen as a static modulation wave encompassing four successive arrays of interacting iodine atoms in crystalline 1,4-Bis((4′-(iodoethynyl)phenyl) ethynyl)bicyclo[2,2,2]octane rotors changes the structure from one-half molecule to three-and-a-half molecules in the asymmetric unit below a phase transition at 105 K. The remarkable finding is that the total 1H spin–lattice relaxation rate, T1–1, of unprecedented complexity to date in molecular rotors, is the weighted sum of the relaxation rates of the four contributing rotors relaxation rates, each with distinguishable exchange frequencies reflecting Arrhenius parameters with different activation barriers (Ea) and attempt frequencies (τo–1). This allows us to show in tandem with rotor-environment interaction energy calculations how the dynamics of molecular rotors are able to decode structural information from their surroundings with remarkable nanoscale precision.This research was funded by the CNRS, the University of Angers, the University of Paris-Sud, Orsay; the Région des Pays de la Loire Grant MOVAMOL, the joint CNRS-Russian Federation grants PICS 6028 and RFBR-CNRS 12-03-91059 (Chernogolovka). Work at UCLA was supported by U.S.A. National Science Foundation Grants DMR140268 and DMR-1700471. Work in Bellaterra and Tarragona was supported by the Spanish Ministerio de Economía y Competitividad (Grants FIS2015-64886-C5-4-P and CTQ2017-87269-P) and Generalitat de Catalunya (2017SGR1506 and 2017SGR629). E.C. acknowledges support by MINECO (Spain) through the Severo Ochoa Centers of Excellence Program (Grant SEV-2015-0496). S.S. thanks the CNRS for a postdoctoral grant and C.L. and G.B. thank the Région des Pays de la Loire for Ph.D. grants, respectively. L.Z. thanks the CNRS for an Associated Researcher Fellowship.Peer reviewedAmerican Chemical SocietyCentre National de la Recherche Scientifique (France)Université d’AngersUniversité Paris-SudRégion des Pays de la LoireMinistry of Education and Science of the Russian FederationNational Science Foundation (US)Ministerio de Economía y Competitividad (España)Generalitat de CatalunyaConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201820182018info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/167550reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-64886-C5-4-Pinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-87269-Pinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496http://dx.doi.org/10.1021/acs.nanolett.8b00956Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1675502026-05-22T06:33:51Z
dc.title.none.fl_str_mv Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
title Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
spellingShingle Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
Simonov, Sergey
DFT calculations
Mechanism of rotation
Molecular rotors
Rotational barriers
Self-assembly
Solid state NMR
title_short Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
title_full Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
title_fullStr Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
title_full_unstemmed Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
title_sort Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
dc.creator.none.fl_str_mv Simonov, Sergey
Zorina, Leokadiya
Wzietek, Pawel
Rodríguez Fortea, Antonio
Canadell, Enric
Mézière, Cécile
Bastien, Guillaume
Lemouchi, Cyprien
Garcia Garibay, Miguel A.
Batail, Patrick
author Simonov, Sergey
author_facet Simonov, Sergey
Zorina, Leokadiya
Wzietek, Pawel
Rodríguez Fortea, Antonio
Canadell, Enric
Mézière, Cécile
Bastien, Guillaume
Lemouchi, Cyprien
Garcia Garibay, Miguel A.
Batail, Patrick
author_role author
author2 Zorina, Leokadiya
Wzietek, Pawel
Rodríguez Fortea, Antonio
Canadell, Enric
Mézière, Cécile
Bastien, Guillaume
Lemouchi, Cyprien
Garcia Garibay, Miguel A.
Batail, Patrick
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Centre National de la Recherche Scientifique (France)
Université d’Angers
Université Paris-Sud
Région des Pays de la Loire
Ministry of Education and Science of the Russian Federation
National Science Foundation (US)
Ministerio de Economía y Competitividad (España)
Generalitat de Catalunya
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv DFT calculations
Mechanism of rotation
Molecular rotors
Rotational barriers
Self-assembly
Solid state NMR
topic DFT calculations
Mechanism of rotation
Molecular rotors
Rotational barriers
Self-assembly
Solid state NMR
description Here we present a study where what can be seen as a static modulation wave encompassing four successive arrays of interacting iodine atoms in crystalline 1,4-Bis((4′-(iodoethynyl)phenyl) ethynyl)bicyclo[2,2,2]octane rotors changes the structure from one-half molecule to three-and-a-half molecules in the asymmetric unit below a phase transition at 105 K. The remarkable finding is that the total 1H spin–lattice relaxation rate, T1–1, of unprecedented complexity to date in molecular rotors, is the weighted sum of the relaxation rates of the four contributing rotors relaxation rates, each with distinguishable exchange frequencies reflecting Arrhenius parameters with different activation barriers (Ea) and attempt frequencies (τo–1). This allows us to show in tandem with rotor-environment interaction energy calculations how the dynamics of molecular rotors are able to decode structural information from their surroundings with remarkable nanoscale precision.
publishDate 2018
dc.date.none.fl_str_mv 2018
2018
2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/167550
url http://hdl.handle.net/10261/167550
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-64886-C5-4-P
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-87269-P
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496
http://dx.doi.org/10.1021/acs.nanolett.8b00956
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869411050328162304
score 15,812429

Similares en LA Referencia