Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/72489
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 | Mó, Otilia | - |
dc.contributor.author | Yáñez, M. | - |
dc.contributor.author | Martín Pendás, A. | - |
dc.contributor.author | Del Bene, Janet E. | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.date.accessioned | 2013-03-20T11:23:45Z | - |
dc.date.available | 2013-03-20T11:23:45Z | - |
dc.date.issued | 2007 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 9: 3970- 3977 (2007) | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/10261/72489 | - |
dc.description.abstract | Substituent effects on iminoboranes XBNH, HBNX and XBNX (X = H, CH 3, NH2, OH, F) have been analyzed in the framework of the NBO, AIM and ELF approaches, using B3LYP/6-311++G(d,p) optimized geometries and electron densities. Boron-substituted derivatives, XBNH, are more stable than the corresponding nitrogen-substituted isomers HBNX, with the energy difference increasing as the electron withdrawing character of the substituent increases. The BN linkage is not much affected by N-substitution, but it is significantly altered when the substituent is attached to the boron atom in both XBNH and XBNX series of compounds. Moreover, substituent effects on the structures of iminoboranes are opposite those observed for the corresponding isoelectronic acetylene derivatives. The ELF analysis indicates that electron-withdrawing substituents enhance the localization of electrons in a torus around the CC or the BN axis. As a result, although electron density is depleted at the bcp, the bond does not necessarily become weaker, since density increases around the periphery, a phenomenon named the >hole> effect. The dissimilarities between acetylene and iminoborane derivatives are primarily a consequence of the significant distortion of this torus in the latter, due to the large difference between the electronegativities of B and N, which leads to a large contribution of the resonance structure in some cases. The >hole> effect is reflected in a reasonable correlation between the Laplacian of the electron density at the bcp and the BN bond length. © the Owner Societies. | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.rights | closedAccess | - |
dc.title | Unusual substituent effects on the bonding of iminoboranes | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/b702480k | - |
dc.relation.publisherversion | http://dx.doi.org/10.1039/b702480k | - |
dc.identifier.e-issn | 1463-9084 | - |
dc.date.updated | 2013-03-20T11:23:45Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | No Fulltext | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | artículo | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | none | - |
Aparece en las colecciones: | (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
30
checked on 18-abr-2024
WEB OF SCIENCETM
Citations
31
checked on 28-feb-2024
Page view(s)
380
checked on 24-abr-2024
Download(s)
125
checked on 24-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.