English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/100974
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 2 veces en Web of Knowledge®  |  Pub MebCentral Ver citas en PubMed Central  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título

Neutral alkaline-metal and alkaline-earth-metal derivatives of imidazole and benzimidazole

Autor Blanco, Fernando; Lloyd, David G.; Alkorta, Ibon ; Elguero, José
Fecha de publicación 2014
EditorAmerican Chemical Society
Citación The journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 4195- 4204 (2014)
ResumenA theoretical study of the minima and connecting transition states of the neutral complexes formed by alkaline-metal and alkaline-earth-metal derivatives of imidazolate and benzimidazolate anions has been carried out using B3LYP/6-31+G(d,p), B3LYP/6-311+G(3df,2p), and G3B3 methods. Two and three nondegenerated minima and two and four TS structures have been identified for imidazole and benzimidazole derivatives, respectively. The most stable minima of the alkaline-metal derivatives of both systems correspond to the metal interacting with the imidazole ring, whereas in the alkaline-earth-metal derivatives, the preferred minima depend on the substituent. A remarkable feature of some minima is the fact that some of the metal-aromatic interactions follow the classical π-cation pattern, even though the global structure corresponds to a neutral salt, constituting a class of noncovalent interaction of great interest in the chemistry of aromatic and heterocyclic complexes. A CSD search has confirmed that the two bonding modes, N-σ and π, are present in the solid phase. The π mode has been analyzed by comparison with other azoles
URI http://hdl.handle.net/10261/100974
DOI10.1021/jp502443h
Identificadoresdoi: 10.1021/jp502443h
issn: 1089-5639
e-issn: 1520-5215
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.