Solvent Effects on Electrophilicity

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• 作者：Patricia P&eacute ; rez ; Alejandro Toro-Labb&eacute ; and Renato Contreras
• 刊名：Journal of the American Chemical Society
• 出版年：2001
• 出版时间：June 13, 2001
• 年：2001
• 卷：123
• 期：23
• 页码：5527 - 5531
• 全文大小：49K
• 年卷期：v.123,no.23(June 13, 2001)
• ISSN：1520-5126

文摘

Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers(Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solventeffect is introduced using the self-consistent isodensity polarized continuum model (SCI-PCM). A linearrelationship is found between the change in electrophilicity index and the solvation energy as represented inthe frame of the reaction field theory. The effect of a polarizable environment on the global electrophilicity isexamined for a series of 18 well-known electrophiles presenting a wide diversity in structure and bondingproperties. It is found that solvation enhances the electrophilicity power of neutral electrophilic ligands butattenuates this power in charged and ionic electrophiles.