Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

Nucleophilicity and elecrophilicity of mono and disubstituted silylenes are analyzed using the molecular electrostatic potential and the dual descriptor Δ f ( 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 3 p z orbital) V A and nucleophilic (lone pair) V min regions around of the silicon atom. The electrophilic and nucleophilic character of silylenes given by | V A - V min | is connected to the orbital-resolved dual descriptor Δ f 3 p z through the π -electron donating property of the substituent.