Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/132884
COMPARTIR / EXPORTAR:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invitar a revisión por pares abierta
Título

Halogen bonding. the role of the polarizability of the electron-pair donor

AutorDuarte, D. J. R.; Sosa, Gladis L.; Peruchena, Nélida M.; Alkorta, Ibon CSIC ORCID
Fecha de publicación2016
EditorRoyal Society of Chemistry (UK)
CitaciónPhysical Chemistry Chemical Physics 18: 7300-7309 (2016)
ResumenThe nature of F-Br⋯X-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analysis of the MEPs reveals that considering only the static electrostatic interactions is not sufficient to explain the nature of these interactions. The molecular polarizabilities of X-R molecules suggest that the deformation capacity of the electronic cloud of the lone pairs of the X atom plays an important role in the stability of these complexes. The topological analysis of the L(r) = -∇ρ(r) function and the detailed analysis of the atomic quadrupole moments reveal that the Br⋯X interactions are electrostatic in nature. The electron acceptor Br atom causes a polarization of the electronic cloud (electronic induction) on the valence shell of the X atom. Finally, the electrostatic forces and charge transfer play an important role not only in the stabilization of the complex, but also in the determination of the molecular geometry of equilibrium. The dispersive and polarization forces do not influence the equilibrium molecular geometry.
Versión del editorhttp://dx.doi.org/10.1039/c5cp07941a
URIhttp://hdl.handle.net/10261/132884
DOI10.1039/c5cp07941a
Identificadoresdoi: 10.1039/c5cp07941a
issn: 1463-9076
e-issn: 1463-9084
Aparece en las colecciones: (IQM) Artículos




Ficheros en este ítem:
Fichero Descripción Tamaño Formato
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo

CORE Recommender

SCOPUSTM   
Citations

42
checked on 14-mar-2024

WEB OF SCIENCETM
Citations

40
checked on 22-feb-2024

Page view(s)

243
checked on 18-mar-2024

Download(s)

120
checked on 18-mar-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.