Intercluster reactivity of metalloaromatic and antiaromatic compounds and their applications in molecular electronics: a theoretical investigation

Abstract

Local reactivity descriptors, such as the condensed local softness and Fukui function, have been employed to investigate the intercluster reactivity of the metalloaromatic (Al₄Li^- and Al₄Na^-) and antiaromatic (Al₄Li₄ and Al₄Na₄) compounds. We have used the concept of group softness and group Fukui function to characterize the strength of the nucleophilicity (ability to donate electrons) of the Al₄ unit in these compounds. The aim of this work is to understand the enhanced efficiency of the electron injection of the Al-Li cathode in the organic light emitting diode due to the formation of Al-Li clusters at the interface. Our analysis shows that the Al₄ unit of the Al₄Li^- cluster has the highest nucleophilicity compared to the other clusters. Hence, we believe that the formation of the Al₄Li^- type of metalloaromatic clusters would be responsible for the increase in the efficiency of the electron injection of the Al-Li cathode.