Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

TL;DR

This theoretical study uses local reactivity descriptors to analyze the inter-cluster reactivity of metallo-aromatic and anti-aromatic compounds, revealing their potential as electron-donating molecular cathodes.

Contribution

It introduces the use of group softness and Fukui functions to evaluate nucleophilicity in these clusters, a novel approach in this context.

Findings

Al4Li- has the highest nucleophilicity among studied clusters

Clusters can act as electron donating systems

Potential application as molecular cathodes

Abstract

Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds. We use the concept of group softness and group Fukui function to study the strength of the nucleophilicity of the Al4 unit in these compounds. Our analysis shows that the trend of nucleophilicity of the Al4 unit in the above clusters is as follows; Al4Li- > Al4Na- > Al4Li4 > Al4Na 4 For the first time we have used the reactivity descriptors to show that these clusters can act as electron donating systems and thus can be used as a molecular cathode.