1. DIGITAL.CSIC
  2. Ciencia y Tecnologías Químicas
  3. Instituto de Investigaciones Químicas (IIQ)
  4. (IIQ) Artículos
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/36045
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE

Comparte tu historia
de Acceso Abierto
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Campo DC Valor Lengua/Idioma
dc.contributor.authorMaelen, Juan F. van der-
dc.contributor.authorGutiérrez-Puebla, Enrique-
dc.contributor.authorMonge, M. Ángeles-
dc.contributor.authorGarcía-Granda, Santiago-
dc.contributor.authorResa, Irene-
dc.contributor.authorCarmona, Ernesto-
dc.contributor.authorFernández-Díaz, M. T.-
dc.date.accessioned2011-05-25T12:14:58Z-
dc.date.available2011-05-25T12:14:58Z-
dc.date.issued2007-11-
dc.identifier.citationActa Crystallographica - Section B - Structural Sciencees_ES
dc.identifier.issn0108-7681-
dc.identifier.urihttp://hdl.handle.net/10261/36045-
dc.description7 páginas, 3 figuras, 3 tablas.-- et al.es_ES
dc.description.abstractThe existence and characterization of a bond between the Zn atoms in the recently synthesized complex [Zn2(5-C5Me5)2], as well as between Zn and ligand C atoms is firmly based on neutron diffraction and low-temperature X-ray synchrotron diffraction experiments. The multipolar analysis of the experimental electron density and its topological analysis by means of the `Atoms in Molecules' (AIM) approach reveals details of the Zn-Zn bond, such as its open-shell intermediate character (the results are consistent with a typical metal-metal single bond), as well as many other topological properties of the compound. Experimental results are also compared with theoretical ab initio calculations of the DFT (density functional theory) and MP2 (Møller-Plesset perturbation theory) electron densities, giving a coherent view of the bonding in the complex. For instance, charges calculated from the AIM approach applied to the atomic basin of each Zn atom are, on average, +0.72 e from both the experimental and the theoretical electron density, showing a moderate charge transfer from the metal, confirmed by the calculated topological indexes.es_ES
dc.language.isoenges_ES
dc.publisherInternational Union of Crystallographyes_ES
dc.rightsopenAccesses_ES
dc.subjectAb initio calculationses_ES
dc.subjectExperimental charge desitieses_ES
dc.subjectMetal-metal interactionses_ES
dc.subjectTopological analysises_ES
dc.subjectZinc polynuclear complexeses_ES
dc.titleExperimental and theoretical characterization of the Zn-Zn bond in [Zn2(5-C5Me5)2]es_ES
dc.typeartículoes_ES
dc.identifier.doi10.1107/S0108768107045880-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1107/S0108768107045880es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.grantfulltextopen-
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
item.languageiso639-1en-
Aparece en las colecciones: (IIQ) Artículos
(ICMA) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato
Experimental_2007.pdf641 kBAdobe PDFVista previa
Visualizar/Abrir
Show simple item record

CORE Recommender

SCOPUSTM   
Citations

45
checked on 16-abr-2024

WEB OF SCIENCETM
Citations

42
checked on 27-feb-2024

Page view(s)

305
checked on 22-abr-2024

Download(s)

353
checked on 22-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.