Steric and electronic structure of complexes of pyrylium and thiopyrylium cations with borabenzene anion.

The coordination of pyrylium and thiopyrylium cations with borabenzene was studied by DFT [B3LYP/6-311++G(d,p)] calculations. The structures of charge-transfer molecular complexes formed by the aromatic ions were predicted. The stabilization is due both to electron density transfer and to covalent bonding. [ABSTRACT FROM AUTHOR]