Repository logo
 
Publication

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis

2013-11Journal article Open access
Simple item page
dc.contributor.authorBernardo, Carlos E. P.
dc.contributor.authorBauman, Nicholas P.
dc.contributor.authorPiecuch, Piotr
dc.contributor.authorSilva, Pedro J.
dc.date.accessioned2019-09-12T09:01:04Z
dc.date.available2019-09-12T09:01:04Z
dc.date.issued2013-11
dc.description.abstractWe have evaluated the performance of 15 density functionals of diverse complexity on the geometry optimization and energetic evaluation of model reaction steps present in the proposed reaction mechanisms of Cu(I)-catalyzed indole synthesis and click chemistry of iodoalkynes and azides. The relative effect of the Cu(+) ligand on the relative strength of Cu(+)-alkyne interactions, and the strong preference for a π-bonding mode is captured by all functionals. The best energetic correlations with MP2 are obtained with PBE0, M06-L, and PBE1PW91, which also provide good quality geometries. Furthermore, PBE0 and PBE1PW91 afford the best agreement with the high-level CCSD(T) computations of the deprotonation energies of Cu(+)-coordinated eneamines, where MP2 strongly disagrees with CCSD(T) and the examined DFT functionals. PBE0 also emerged as the most suitable functional for the study of the energetics and geometries of Cu(+) hydrides, while at the same time correctly capturing the influence of the Cu(+) ligands on the metal reactivity.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationBernardo, C.E.P., Bauman, N.P., Piecuch, P. et al. (2013). Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis. Journal of Molecular Modeling ,19 (12) 5457–5467. https://doi.org/10.1007/s00894-013-2045-z , ISSN 1610-2940.
dc.identifier.doi10.1007/s00894-013-2045-zpt_PT
dc.identifier.eissn0948-5023
dc.identifier.issn1610-2940
dc.identifier.urihttp://hdl.handle.net/10284/7825
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherSpringer
dc.relation.publisherversionhttp://dx.doi.org/10.1007/s00894-013-2045-zpt_PT
dc.subjectDFTpt_PT
dc.subjectCu(I) complexespt_PT
dc.subjectMP2pt_PT
dc.subjectCCSD(T)pt_PT
dc.titleEvaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysispt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage5467pt_PT
oaire.citation.issue12pt_PT
oaire.citation.startPage5457pt_PT
oaire.citation.titleJournal of Molecular Modelingpt_PT
oaire.citation.volume19pt_PT
person.familyNamePiecuch
person.familyNameSilva
person.givenNamePiotr
person.givenNamePedro
person.identifier.orcid0000-0002-7207-1815
person.identifier.orcid0000-0001-9316-9275
person.identifier.ridC-4435-2011
person.identifier.scopus-author-id55310885700
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication030e29ce-9f2e-43df-8d43-eb0d50a3adaa
relation.isAuthorOfPublicationf4a9230e-0a0e-45b6-b894-e71ded186ef2
relation.isAuthorOfPublication.latestForDiscoveryf4a9230e-0a0e-45b6-b894-e71ded186ef2

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Pre-review_Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis.pdf
Size:
1.26 MB
Format:
Adobe Portable Document Format
Download

Collections

FCS - Artigos em Revistas Científicas Internacionais com Arbitragem Científica