C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation

We present a full characterization of the orientationally disordered cocrystal of C-60 with (1,1,2)-triChloroethane (C2H3Cl3), by means of X-ray diffraction, Raman spectroscopy, and broadband dielectric spectroscopy. Our results include the determination of molecular con formations, lattice structur...

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Detalles Bibliográficos
Autores: Mitsari, Efstratia, Romanini, Michela|||0000-0002-1685-855X, Qureshi, Navid, Tamarit Mur, José Luis|||0000-0002-7965-0000, Barrio Casado, María del|||0000-0003-3467-7581, Macovez, Roberto|||0000-0001-5026-9372
Tipo de recurso: artículo
Fecha de publicación:2016
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/89255
Acceso en línea:https://hdl.handle.net/2117/89255
https://dx.doi.org/10.1021/acs.jpcc.6b02321
Access Level:acceso abierto
Palabra clave:Molecular dynamics
Supercooled liquids
Trichloroethane
Crystals
Spectrum analysis
solid-state
molecular dynamics
phase-transition
crystalline C60-center-dot-2CHBr(3)
supercooled liquid
1
2-trichloroethane
relaxation
spectroscopy
C60
conductivity
Dinàmica molecular
Líquids -- Propietats tèrmiques
Hidrocarburs
Cristalls -- Propietats físiques
Anàlisi espectral
Àrees temàtiques de la UPC::Física::Física molecular
Àrees temàtiques de la UPC::Enginyeria química::Química física
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network_acronym_str ES
network_name_str España
repository_id_str
spelling C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformationMitsari, EfstratiaRomanini, Michela|||0000-0002-1685-855XQureshi, NavidTamarit Mur, José Luis|||0000-0002-7965-0000Barrio Casado, María del|||0000-0003-3467-7581Macovez, Roberto|||0000-0001-5026-9372Molecular dynamicsSupercooled liquidsTrichloroethaneCrystalsSpectrum analysissolid-statemolecular dynamicsphase-transitioncrystalline C60-center-dot-2CHBr(3)supercooled liquid112-trichloroethanerelaxationspectroscopyC60conductivityDinàmica molecularLíquids -- Propietats tèrmiquesHidrocarbursCristalls -- Propietats físiquesAnàlisi espectralÀrees temàtiques de la UPC::Física::Física molecularÀrees temàtiques de la UPC::Enginyeria química::Química físicaWe present a full characterization of the orientationally disordered cocrystal of C-60 with (1,1,2)-triChloroethane (C2H3Cl3), by means of X-ray diffraction, Raman spectroscopy, and broadband dielectric spectroscopy. Our results include the determination of molecular con formations, lattice structure, positional disorder, and, molecular reorientational dynamics down to the microsecond time scale. We find that, while in the disordered solid phase of pure C2H3Cl3 the molecules exist only in the gauche conformation, both gauche and transoid conformers are present in the solvate, where they occupy the largest interstitial cavities between the fullerene species. The two C2H3Cl3 conformers exhibit separate, independent relaxations, exhibiting simply activated behavior in the measured temperature range. The relaxation, of the transoid conformer, which has twice the dipole moment of the gmiehe isomer, is significantly slower than that of the latter, due to the high polarizability of C-60 resulting in an electrostatic drag against the reorientations of the dipolar C2H3O3 species. The observation of two distinct, simply activated relaxations freezing at distinct temperatures indicates:that they are not truly many-body relaxations, which may be rationalized considering:that the C2H3Cl3 molecules are separated by the relatively bulky C-60 spacers.Peer Reviewed20162016-05-2720162016-07-27journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/89255https://dx.doi.org/10.1021/acs.jpcc.6b02321reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/892552026-05-27T15:37:01Z
dc.title.none.fl_str_mv C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
title C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
spellingShingle C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
Mitsari, Efstratia
Molecular dynamics
Supercooled liquids
Trichloroethane
Crystals
Spectrum analysis
solid-state
molecular dynamics
phase-transition
crystalline C60-center-dot-2CHBr(3)
supercooled liquid
1
1
2-trichloroethane
relaxation
spectroscopy
C60
conductivity
Dinàmica molecular
Líquids -- Propietats tèrmiques
Hidrocarburs
Cristalls -- Propietats físiques
Anàlisi espectral
Àrees temàtiques de la UPC::Física::Física molecular
Àrees temàtiques de la UPC::Enginyeria química::Química física
title_short C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
title_full C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
title_fullStr C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
title_full_unstemmed C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
title_sort C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation
dc.creator.none.fl_str_mv Mitsari, Efstratia
Romanini, Michela|||0000-0002-1685-855X
Qureshi, Navid
Tamarit Mur, José Luis|||0000-0002-7965-0000
Barrio Casado, María del|||0000-0003-3467-7581
Macovez, Roberto|||0000-0001-5026-9372
author Mitsari, Efstratia
author_facet Mitsari, Efstratia
Romanini, Michela|||0000-0002-1685-855X
Qureshi, Navid
Tamarit Mur, José Luis|||0000-0002-7965-0000
Barrio Casado, María del|||0000-0003-3467-7581
Macovez, Roberto|||0000-0001-5026-9372
author_role author
author2 Romanini, Michela|||0000-0002-1685-855X
Qureshi, Navid
Tamarit Mur, José Luis|||0000-0002-7965-0000
Barrio Casado, María del|||0000-0003-3467-7581
Macovez, Roberto|||0000-0001-5026-9372
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Molecular dynamics
Supercooled liquids
Trichloroethane
Crystals
Spectrum analysis
solid-state
molecular dynamics
phase-transition
crystalline C60-center-dot-2CHBr(3)
supercooled liquid
1
1
2-trichloroethane
relaxation
spectroscopy
C60
conductivity
Dinàmica molecular
Líquids -- Propietats tèrmiques
Hidrocarburs
Cristalls -- Propietats físiques
Anàlisi espectral
Àrees temàtiques de la UPC::Física::Física molecular
Àrees temàtiques de la UPC::Enginyeria química::Química física
topic Molecular dynamics
Supercooled liquids
Trichloroethane
Crystals
Spectrum analysis
solid-state
molecular dynamics
phase-transition
crystalline C60-center-dot-2CHBr(3)
supercooled liquid
1
1
2-trichloroethane
relaxation
spectroscopy
C60
conductivity
Dinàmica molecular
Líquids -- Propietats tèrmiques
Hidrocarburs
Cristalls -- Propietats físiques
Anàlisi espectral
Àrees temàtiques de la UPC::Física::Física molecular
Àrees temàtiques de la UPC::Enginyeria química::Química física
description We present a full characterization of the orientationally disordered cocrystal of C-60 with (1,1,2)-triChloroethane (C2H3Cl3), by means of X-ray diffraction, Raman spectroscopy, and broadband dielectric spectroscopy. Our results include the determination of molecular con formations, lattice structure, positional disorder, and, molecular reorientational dynamics down to the microsecond time scale. We find that, while in the disordered solid phase of pure C2H3Cl3 the molecules exist only in the gauche conformation, both gauche and transoid conformers are present in the solvate, where they occupy the largest interstitial cavities between the fullerene species. The two C2H3Cl3 conformers exhibit separate, independent relaxations, exhibiting simply activated behavior in the measured temperature range. The relaxation, of the transoid conformer, which has twice the dipole moment of the gmiehe isomer, is significantly slower than that of the latter, due to the high polarizability of C-60 resulting in an electrostatic drag against the reorientations of the dipolar C2H3O3 species. The observation of two distinct, simply activated relaxations freezing at distinct temperatures indicates:that they are not truly many-body relaxations, which may be rationalized considering:that the C2H3Cl3 molecules are separated by the relatively bulky C-60 spacers.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-05-27
2016
2016-07-27
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/89255
https://dx.doi.org/10.1021/acs.jpcc.6b02321
url https://hdl.handle.net/2117/89255
https://dx.doi.org/10.1021/acs.jpcc.6b02321
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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