The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(iii) heteroboroxine complex is not supported by quantum mechanical calculations

Abstract

The non-planarity of the benzene moiety in the crystal of a chelated bismuth(III) heteroboroxine complex was not supported by DFT-D quantum chemical calculations. The observed bent structure of benzene is in fact a superimposition (thermal average) of the ensemble of thermally populated benzene structures in the complex studied.