How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

A comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based...

Descripción completa

Detalles Bibliográficos
Autores: Vummaleti, Sai Vikrama Chaitanya, Talarico, Giovanni, Nolan, Steven P., Cavallo, Luigi, Poater Teixidor, Albert
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
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:10256/13294
Acceso en línea:http://hdl.handle.net/10256/13294
Access Level:acceso embargado
Palabra clave:Funcional de densitat, Teoria del
Density functionals
id ES_cf90efccc55a31b93f2e2e1c49ea7db9
oai_identifier_str oai:recercat.cat:10256/13294
network_acronym_str ES
network_name_str España
repository_id_str
spelling How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?Vummaleti, Sai Vikrama ChaitanyaTalarico, GiovanniNolan, Steven P.Cavallo, LuigiPoater Teixidor, AlbertFuncional de densitat, Teoria delDensity functionalsA comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol−1) < Rh(I) (30.0 kcal mol−1) < Co(I) (31.3 kcal mol−1) < Ir(I) (37.5 kcal mol−1) < Ni(II) (45.4 kcal mol−1), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied seriesA.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN, and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)Royal Society of ChemistryMinisterio de Economía y Competitividad (Espanya)infoinfo2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/13294http://hdl.handle.net/10256/13294© Organic chemistry frontiers: an international journal of organic chemistry, 2016, vol. 3, núm. 1, p. 19-23Articles 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/10.1039/c5qo00281hinfo:eu-repo/semantics/altIdentifier/issn/2052-4110info:eu-repo/semantics/altIdentifier/eissn/2052-4129info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JINinfo:eu-repo/grantAgreement/EC/FP7/293900Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/132942026-05-29T05:05:01Z
dc.title.none.fl_str_mv How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
title How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
spellingShingle How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
Vummaleti, Sai Vikrama Chaitanya
Funcional de densitat, Teoria del
Density functionals
title_short How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
title_full How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
title_fullStr How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
title_full_unstemmed How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
title_sort How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?
dc.creator.none.fl_str_mv Vummaleti, Sai Vikrama Chaitanya
Talarico, Giovanni
Nolan, Steven P.
Cavallo, Luigi
Poater Teixidor, Albert
author Vummaleti, Sai Vikrama Chaitanya
author_facet Vummaleti, Sai Vikrama Chaitanya
Talarico, Giovanni
Nolan, Steven P.
Cavallo, Luigi
Poater Teixidor, Albert
author_role author
author2 Talarico, Giovanni
Nolan, Steven P.
Cavallo, Luigi
Poater Teixidor, Albert
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (Espanya)
dc.subject.none.fl_str_mv Funcional de densitat, Teoria del
Density functionals
topic Funcional de densitat, Teoria del
Density functionals
description A comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol−1) < Rh(I) (30.0 kcal mol−1) < Co(I) (31.3 kcal mol−1) < Ir(I) (37.5 kcal mol−1) < Ni(II) (45.4 kcal mol−1), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied series
publishDate 2016
dc.date.none.fl_str_mv 2016
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/10256/13294
http://hdl.handle.net/10256/13294
url http://hdl.handle.net/10256/13294
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c5qo00281h
info:eu-repo/semantics/altIdentifier/issn/2052-4110
info:eu-repo/semantics/altIdentifier/eissn/2052-4129
info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JIN
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv © Organic chemistry frontiers: an international journal of organic chemistry, 2016, vol. 3, núm. 1, p. 19-23
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
_version_ 1869420094765924352
score 15,811543

Similares en LA Referencia