Characterization of the short OC⋯OC π-hole tetrel bond in the solid state

Abstract

The nature and characteristics of the intermolecular OC⋯OC π-hole tetrel bond in the solid state have been explored and the driving force for tetrel bond formation is the electrostatically driven π-hole interaction between the most electropositive carbon atom of the carbonyl group and the most electronegative oxygen atom in the crystal. NBO calculations establish the n → π* orbital interaction present and CSD analysis quantitatively establishes the Bürgi–Dunitz angle to be ∼97.7° driven via tetrel bond formation.