Nucleophilicity/electrophilicity excess in analyzing molecular electronics

Abstract

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is reported here in terms of density functional theory based global and local reactivity descriptors. Associated intermolecular reactivity pattern among the related molecules of various categories is also studied. A new local reactivity descriptor, nucleo (electro)philicity excess is designed for this purpose. The findings will provide important inputs towards the fabrication of the material required for molecular electronics.