Abstract

Nucleophilicity and elecrophilicity of mono and disubstituted silylenes are analyzed using the molecular electrostatic potential and the dual descriptor ? f (over(r, ?)), defined within the so called conceptual DFT. A set of 32 compounds has been chosen which can be classified into 4 groups or families based on a linear relationship between the molecular electrostatic potential measured in the electrophilic (empty 3pz orbital) VA and nucleophilic (lone pair) Vmin regions around of the silicon atom. The electrophilic and nucleophilic character of silylenes given by | VA - Vmin | is connected to the orbital-resolved dual descriptor ? f3 pz through the p-electron donating property of the substituent. © 2009 Elsevier B.V. All rights reserved.