Thinking about the Box: Exploring the Electronic Structure of a Cuboidal-Shaped Mo84 Anionic Nanocapsule

Abstract

The cubic-shaped polyoxothiomolybdate [ M o 84 O 188 S 48 ( A c O ) 24 ] 40 − first reported by Cadot and collaborators has been characterized by DFT methods for the first time, elucidating its electronic structure by means of the analysis of the density of states as well as its frontier molecular orbitals. Moreover, the electron density of this complex molecular oxo-cluster has been studied through QTAIM analysis, focusing on the characteristic Mo(V)–Mo(V) bonding pattern appearing at the corner subunits of the nanocapsule.