Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives
2009; Elsevier BV; Volume: 470; Issue: 4-6 Linguagem: Inglês
10.1016/j.cplett.2009.01.054
ISSN1873-4448
AutoresJosé V. Correa, Pablo Jaque, Julianna Oláh, Alejandro Toro‐Labbé, Paul Geerlings,
Tópico(s)Crystallography and molecular interactions
ResumoNucleophilicity and elecrophilicity of mono and disubstituted silylenes are analyzed using the molecular electrostatic potential and the dual descriptor Δf(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 Δf3pz through the π-electron donating property of the substituent.
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