Multiphilic Descriptor for Chemical Reactivity and Selectivity

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• 作者：J. Padmanabhan ; R. Parthasarathi ; M. Elango ; V. Subramanian ; B. S. Krishnamoorthy ; S. Gutierrez-Oliva ; A. Toro-Labb&eacute ; D. R. Roy ; P. K. Chattaraj
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：September 20, 2007
• 年：2007
• 卷：111
• 期：37
• 页码：9130 - 9138
• 全文大小：155K
• 年卷期：v.111,no.37(September 20, 2007)
• ISSN：1520-5215

文摘

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 betweennucleophilic () and electrophilic () condensed philicity functions. This descriptor is capable ofsimultaneously 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 descriptorhas been successfully tested on the selected systems and reactions. Corresponding force profiles are alsoanalyzed in some representative cases. Also, to study the intra- and intermolecular reactivities another relateddescriptor, namely, the nucleophilicity excess () for a nucleophile over the electrophilicity in it, has beendefined and tested on all-metal aromatic compounds.