English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/169435
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

Is it possible to use the 31P chemical shifts of phosphines to measure hydrogen bond acidities (HBA)? A comparative study with the use of the 15N chemical shifts of amines for measuring HBA

AutorAlkorta, Ibon ; Elguero, José
Palabras clavePhosphines
NMR
GIAO
Amines
Phosphine oxides
Fecha de publicación2017
EditorJohn Wiley & Sons
CitaciónJournal of Physical Organic Chemistry 30 (2017)
ResumenThe geometries, energies, and nuclear magnetic resonance (NMR) chemical shifts of 3 bases (trimethylphosphine, trimethylamine, and trimethylphosphine oxide), their 3 protonated cations, and 15 hydrogen-bonded complexes (corresponding to the HF, HNC, HCN, HCCH, HO, and CHOH Brønsted acids) have been calculated at the B3LYP/6-311++G(d,p) level. The determination of hydrogen bond acidities by NMR is classically performed using the P chemical shifts MePO. This method is more reliable than the use of the N NMR chemical shifts of MeN. This work shows that the P NMR chemical shifts of MeP cannot be used. The raison of the difference between MeP on one hand and MePO and MeN on the other will be discussed.
Versión del editorhttp://dx.doi.org/10.1002/poc.3690
URIhttp://hdl.handle.net/10261/169435
Identificadoresdoi: 10.1002/poc.3690
issn: 0894-3230
e-issn: 1099-1395
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
 


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