Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/109470
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.contributor.author | Mó, Otilia | - |
dc.contributor.author | Del Bene, Janet E. | - |
dc.date.accessioned | 2015-01-19T10:31:51Z | - |
dc.date.available | 2015-01-19T10:31:51Z | - |
dc.date.issued | 2015 | - |
dc.identifier | doi: 10.1039/c4cp04574b | - |
dc.identifier | issn: 1463-9076 | - |
dc.identifier | e-issn: 1463-9084 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 17: 2259-2267 (2015) | - |
dc.identifier.uri | http://hdl.handle.net/10261/109470 | - |
dc.description.abstract | Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to investigate the structures, binding energies, and bonding characteristics of binary complexes HFBe:FCl, R2Be:FCl, and FCl:N-base, and of ternary complexes HFBe:FCl:N-base and R2Be:FCl:N-base for R = H, F, Cl; N-base = NH3, NHCH2, NCH. Dramatic synergistic cooperative effects have been found between the Be⋯F beryllium bonds and the Cl⋯N halogen bonds in ternary complexes. The Cl⋯N traditional halogen bonds and the Be⋯F beryllium bonds in binary complexes become significantly stronger in ternary complexes, while the F-Cl bond weakens. Charge-transfer from F to the empty p(σ) orbital of Be leads to a bending of the XYBe molecule and a change in the hybridization of Be, which in the limit becomes sp2. As a function of the intrinsic basicity of the nitrogen base and the intrinsic acidity of the Be derivative, the halogen-bond type evolves from traditional to chlorine-shared to ion-pair bonds. The mechanism by which an ion-pair complex is formed is similar to that involved in the dissociative proton attachment process. EOM-CCSD spin-spin coupling constants 1XJ(Cl-N) across the halogen bond in these complexes also provide evidence of the same evolution of the halogen-bond type. | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.rights | openAccess | - |
dc.title | Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c4cp04574b | - |
dc.date.updated | 2015-01-19T10:31:51Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
Aparece en las colecciones: | (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
C4CP04574B.pdf | 1,88 MB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
46
checked on 11-abr-2024
WEB OF SCIENCETM
Citations
45
checked on 26-feb-2024
Page view(s)
246
checked on 23-abr-2024
Download(s)
408
checked on 23-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.