Multiphilic descriptor for chemical reactivity and selectivity

Padmanabhan, J; Parthasarathi, R; Elango, M; Subramanian, V; Krishnamoorthy, BS; Gutierrez-Oliva, S; Toro-Labbe, A; Roy, DR; Chattaraj, PK

Abstract

In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbé, (J. Phys. Chem. A 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic and electrophilic condensed philicity functions. This descriptor is capable of simultaneously explaining the nucleophilicity and electrophilicity of the given atomic sites in the molecule. Variation of these quantities along the path of a soft reaction is also analyzed. Predictive ability of this descriptor has been successfully tested on the selected systems and reactions. Corresponding force profiles are also analyzed in some representative cases. Also, to study the intra- and intermolecular reactivities another related descriptor, namely, the nucleophilicity excess for a nucleophile over the electrophilicity in it, has been defined and tested on all-metal aromatic compounds.

Más información

Título según WOS: Multiphilic descriptor for chemical reactivity and selectivity
Título según SCOPUS: Multiphilic descriptor for chemical reactivity and selectivity
Título de la Revista: JOURNAL OF PHYSICAL CHEMISTRY A
Volumen: 111
Número: 37
Editorial: AMER CHEMICAL SOC
Fecha de publicación: 2007
Página de inicio: 9130
Página final: 9138
Idioma: English
URL: http://pubs.acs.org/doi/abs/10.1021/jp0718909
DOI:

10.1021/jp0718909

Notas: ISI, SCOPUS