Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis

Abstract

Metal aromaticity is a relatively new finding in the literature. In this work, we examine the models built with one of its simplest examples, viz. tri-aluminum cluster, through atomic probes and analyze with information-theoretic approach (ITA). Our results show that probe atoms are able to switch between aromaticity and antiaromaticity, different spin states exhibit vastly different aromaticity behaviors, and strong linear relationships can be obtained between electronic properties and ITA quantities such as Shannon entropy, Ghosh-Berkowitz-Parr entropy and information gain. These results deepen our understanding about metal aromaticity and pave a route towards investigating this phenomenon from a new perspective.