English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/169426
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Nucleophilicities of lewis bases b and electrophilicities of lewis acids a determined from the dissociation energies of complexes B· · · A Involving hydrogen bonds, tetrel bonds, pnictogen bonds, chalcogen bonds and halogen bonds

AutorAlkorta, Ibon ; Legon, A. C.
Palabras claveElectrophilicity
Nucleophilicity
Ab initio calculations
Geometry
Dissociation energies
Noncovalent bonds
Binary complexes
Fecha de publicación2017
EditorMolecular Diversity Preservation International
CitaciónMolecules 22 (2017)
ResumenIt is shown that the dissociation energy D for the process B· · · A = B + A for 250 complexes B···A composed of 11 Lewis bases B (N, CO, HC≡CH, CH=CH, CH, PH, HS, HCN, HO, HCO and NH) and 23 Lewis acids (HF, HCl, HBr, HC≡CH, HCN, HO, F, Cl, Br, ClF, BrCl, HSiF, HGeF, FCO, CO, NO, NOF, PHF, AsHF, SO, SeO, SF, and SeF) can be represented to good approximation by means of the equation D = c'NE, in which N is a numerical nucleophilicity assigned to B, E is a numerical electrophilicity assigned to A, and c' is a constant, conveniently chosen to have the value 1.00 kJ mol here. The 250 complexes were chosen to cover a wide range of non-covalent interaction types, namely: (1) the hydrogen bond; (2) the halogen bond; (3) the tetrel bond; (4) the pnictogen bond; and (5) the chalcogen bond. Since there is no evidence that one group of non-covalent interaction was fitted any better than the others, it appears the equation is equally valid for all the interactions considered and that the values of N and E so determined define properties of the individual molecules. The values of N and E can be used to predict the dissociation energies of a wide range of binary complexes B···A with reasonable accuracy.
Versión del editorhttp://dx.doi.org/10.3390/molecules22101786
URIhttp://hdl.handle.net/10261/169426
Identificadoresdoi: 10.3390/molecules22101786
issn: 1420-3049
e-issn: 1420-3049
Aparece en las colecciones: (IQM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
molecules-22-01786-1.pdf1,97 MBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.