Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks

Autores
Forgan, Ross S.; Marshall, Ross J.; Struckmann, Mona; Bleine, Aurore B.; Long, De Liang; Bernini, Maria Celeste; Fairen Jimenez, D.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The introduction of H-bond donor/acceptor functionality into metal-organic frameworks (MOFs) can have a beneficial effect on their molecular recognition, uptake selectivity and catalytic properties. The changes in ligand geometry induced by incorporation of functional groups may also affect the topology and composition of the resultant MOFs. Herein, we present a comprehensive study of functional group incorporation into MOFs, linked by either Zn2+ paddlewheel units or monomeric Zn2+ corners, which exhibit pcu and dia topology, respectively. Crystallographic analysis shows that amide groups can be easily incorporated into isoreticular pcu pillared-MOFs, whilst integration of urea units results in materials with dia topology. Molecular simulations allow the examination of hypothetical structures with differing constitutions and topologies, and highlight the influence of the urea units in generating the experimentally observed topologies. Noncovalent interactions between independent nets may be significant structure-directing influences, a finding which has great implications for the design of MOFs containing more complex functional groups
Fil: Forgan, Ross S.. University Of Glasgow; Reino Unido
Fil: Marshall, Ross J.. University Of Glasgow; Reino Unido
Fil: Struckmann, Mona. University Of Glasgow; Reino Unido
Fil: Bleine, Aurore B.. University Of Glasgow; Reino Unido
Fil: Long, De Liang. University Of Glasgow; Reino Unido
Fil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Investigaciones en Tecnología Química; Argentina
Fil: Fairen Jimenez, D.. University of Cambridge; Reino Unido
Materia
MOFs
HYDROGEN BONDS
TOPOLOGY
MOLECULAR SIMULATIONS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5888
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5888
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworksForgan, Ross S.Marshall, Ross J.Struckmann, MonaBleine, Aurore B.Long, De LiangBernini, Maria CelesteFairen Jimenez, D.MOFsHYDROGEN BONDSTOPOLOGYMOLECULAR SIMULATIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The introduction of H-bond donor/acceptor functionality into metal-organic frameworks (MOFs) can have a beneficial effect on their molecular recognition, uptake selectivity and catalytic properties. The changes in ligand geometry induced by incorporation of functional groups may also affect the topology and composition of the resultant MOFs. Herein, we present a comprehensive study of functional group incorporation into MOFs, linked by either Zn2+ paddlewheel units or monomeric Zn2+ corners, which exhibit pcu and dia topology, respectively. Crystallographic analysis shows that amide groups can be easily incorporated into isoreticular pcu pillared-MOFs, whilst integration of urea units results in materials with dia topology. Molecular simulations allow the examination of hypothetical structures with differing constitutions and topologies, and highlight the influence of the urea units in generating the experimentally observed topologies. Noncovalent interactions between independent nets may be significant structure-directing influences, a finding which has great implications for the design of MOFs containing more complex functional groupsFil: Forgan, Ross S.. University Of Glasgow; Reino UnidoFil: Marshall, Ross J.. University Of Glasgow; Reino UnidoFil: Struckmann, Mona. University Of Glasgow; Reino UnidoFil: Bleine, Aurore B.. University Of Glasgow; Reino UnidoFil: Long, De Liang. University Of Glasgow; Reino UnidoFil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Investigaciones en Tecnología Química; ArgentinaFil: Fairen Jimenez, D.. University of Cambridge; Reino UnidoRoyal Society of Chemistry2014-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5888Forgan, Ross S.; Marshall, Ross J.; Struckmann, Mona; Bleine, Aurore B.; Long, De Liang; et al.; Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks; Royal Society of Chemistry; Crystengcomm; 2015; 17; 10-2014; 299-3061466-8033enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CE/c4ce01379dinfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlehtml/2015/ce/c4ce01379dinfo:eu-repo/semantics/altIdentifier/doi/10.1039/C4CE01379Dinfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:36Zoai:ri.conicet.gov.ar:11336/5888instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:46:37.243CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
title Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
spellingShingle Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
Forgan, Ross S.
MOFs
HYDROGEN BONDS
TOPOLOGY
MOLECULAR SIMULATIONS
title_short Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
title_full Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
title_fullStr Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
title_full_unstemmed Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
title_sort Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks
dc.creator.none.fl_str_mv Forgan, Ross S.
Marshall, Ross J.
Struckmann, Mona
Bleine, Aurore B.
Long, De Liang
Bernini, Maria Celeste
Fairen Jimenez, D.
author Forgan, Ross S.
author_facet Forgan, Ross S.
Marshall, Ross J.
Struckmann, Mona
Bleine, Aurore B.
Long, De Liang
Bernini, Maria Celeste
Fairen Jimenez, D.
author_role author
author2 Marshall, Ross J.
Struckmann, Mona
Bleine, Aurore B.
Long, De Liang
Bernini, Maria Celeste
Fairen Jimenez, D.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv MOFs
HYDROGEN BONDS
TOPOLOGY
MOLECULAR SIMULATIONS
topic MOFs
HYDROGEN BONDS
TOPOLOGY
MOLECULAR SIMULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The introduction of H-bond donor/acceptor functionality into metal-organic frameworks (MOFs) can have a beneficial effect on their molecular recognition, uptake selectivity and catalytic properties. The changes in ligand geometry induced by incorporation of functional groups may also affect the topology and composition of the resultant MOFs. Herein, we present a comprehensive study of functional group incorporation into MOFs, linked by either Zn2+ paddlewheel units or monomeric Zn2+ corners, which exhibit pcu and dia topology, respectively. Crystallographic analysis shows that amide groups can be easily incorporated into isoreticular pcu pillared-MOFs, whilst integration of urea units results in materials with dia topology. Molecular simulations allow the examination of hypothetical structures with differing constitutions and topologies, and highlight the influence of the urea units in generating the experimentally observed topologies. Noncovalent interactions between independent nets may be significant structure-directing influences, a finding which has great implications for the design of MOFs containing more complex functional groups
Fil: Forgan, Ross S.. University Of Glasgow; Reino Unido
Fil: Marshall, Ross J.. University Of Glasgow; Reino Unido
Fil: Struckmann, Mona. University Of Glasgow; Reino Unido
Fil: Bleine, Aurore B.. University Of Glasgow; Reino Unido
Fil: Long, De Liang. University Of Glasgow; Reino Unido
Fil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Investigaciones en Tecnología Química; Argentina
Fil: Fairen Jimenez, D.. University of Cambridge; Reino Unido
description The introduction of H-bond donor/acceptor functionality into metal-organic frameworks (MOFs) can have a beneficial effect on their molecular recognition, uptake selectivity and catalytic properties. The changes in ligand geometry induced by incorporation of functional groups may also affect the topology and composition of the resultant MOFs. Herein, we present a comprehensive study of functional group incorporation into MOFs, linked by either Zn2+ paddlewheel units or monomeric Zn2+ corners, which exhibit pcu and dia topology, respectively. Crystallographic analysis shows that amide groups can be easily incorporated into isoreticular pcu pillared-MOFs, whilst integration of urea units results in materials with dia topology. Molecular simulations allow the examination of hypothetical structures with differing constitutions and topologies, and highlight the influence of the urea units in generating the experimentally observed topologies. Noncovalent interactions between independent nets may be significant structure-directing influences, a finding which has great implications for the design of MOFs containing more complex functional groups
publishDate 2014
dc.date.none.fl_str_mv 2014-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5888
Forgan, Ross S.; Marshall, Ross J.; Struckmann, Mona; Bleine, Aurore B.; Long, De Liang; et al.; Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks; Royal Society of Chemistry; Crystengcomm; 2015; 17; 10-2014; 299-306
1466-8033
url http://hdl.handle.net/11336/5888
identifier_str_mv Forgan, Ross S.; Marshall, Ross J.; Struckmann, Mona; Bleine, Aurore B.; Long, De Liang; et al.; Structure-directing factors when introducing hydrogen bond functionality to metal?organic frameworks; Royal Society of Chemistry; Crystengcomm; 2015; 17; 10-2014; 299-306
1466-8033
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CE/c4ce01379d
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlehtml/2015/ce/c4ce01379d
info:eu-repo/semantics/altIdentifier/doi/10.1039/C4CE01379D
info:eu-repo/semantics/altIdentifier/doi/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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