Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to t...

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Autores: Poater Teixidor, Albert, Correa, Andrea, Pump, Eva, Cavallo, Luigi
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2014
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/10341
Acceso en línea:http://hdl.handle.net/10256/10341
Access Level:acceso embargado
Palabra clave:Metàtesi (Química)
Metathesis (Chemistry)
Catalitzadors
Catalysts
Compostos alifàtics
Aliphatic compounds
Química organometàl·lica
Organometallic chemistry
Funcional de densitat, Teoria del
Density functionals
id ES_b9c30f514f89e1ce43bc28535fc0e6e2
oai_identifier_str oai:recercat.cat:10256/10341
network_acronym_str ES
network_name_str España
repository_id_str
spelling Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculationsPoater Teixidor, AlbertCorrea, AndreaPump, EvaCavallo, LuigiMetàtesi (Química)Metathesis (Chemistry)CatalitzadorsCatalystsCompostos alifàticsAliphatic compoundsQuímica organometàl·licaOrganometallic chemistryFuncional de densitat, Teoria delDensity functionalsIn regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivityL. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)Springer VerlagMinisterio de Ciencia e Innovación (Espanya)infoinfo2014info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/10341http://hdl.handle.net/10256/10341© Chemistry of Heterocyclic Compounds, 2014, vol. 50, núm. 3, p. 389-395Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10593-014-1491-6info:eu-repo/semantics/altIdentifier/issn/0009-3122info:eu-repo/semantics/altIdentifier/eissn/1573-8353info:eu-repo/grantAgreement/MICINN//RYC-2009-05226info:eu-repo/grantAgreement/EC/FP7/293900Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/103412026-05-29T05:05:01Z
dc.title.none.fl_str_mv Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
title Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
spellingShingle Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
Poater Teixidor, Albert
Metàtesi (Química)
Metathesis (Chemistry)
Catalitzadors
Catalysts
Compostos alifàtics
Aliphatic compounds
Química organometàl·lica
Organometallic chemistry
Funcional de densitat, Teoria del
Density functionals
title_short Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
title_full Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
title_fullStr Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
title_full_unstemmed Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
title_sort Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
dc.creator.none.fl_str_mv Poater Teixidor, Albert
Correa, Andrea
Pump, Eva
Cavallo, Luigi
author Poater Teixidor, Albert
author_facet Poater Teixidor, Albert
Correa, Andrea
Pump, Eva
Cavallo, Luigi
author_role author
author2 Correa, Andrea
Pump, Eva
Cavallo, Luigi
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
dc.subject.none.fl_str_mv Metàtesi (Química)
Metathesis (Chemistry)
Catalitzadors
Catalysts
Compostos alifàtics
Aliphatic compounds
Química organometàl·lica
Organometallic chemistry
Funcional de densitat, Teoria del
Density functionals
topic Metàtesi (Química)
Metathesis (Chemistry)
Catalitzadors
Catalysts
Compostos alifàtics
Aliphatic compounds
Química organometàl·lica
Organometallic chemistry
Funcional de densitat, Teoria del
Density functionals
description In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity
publishDate 2014
dc.date.none.fl_str_mv 2014
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/10341
http://hdl.handle.net/10256/10341
url http://hdl.handle.net/10256/10341
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s10593-014-1491-6
info:eu-repo/semantics/altIdentifier/issn/0009-3122
info:eu-repo/semantics/altIdentifier/eissn/1573-8353
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226
info:eu-repo/grantAgreement/EC/FP7/293900
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Springer Verlag
publisher.none.fl_str_mv Springer Verlag
dc.source.none.fl_str_mv © Chemistry of Heterocyclic Compounds, 2014, vol. 50, núm. 3, p. 389-395
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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