Chemical bonding misnomer in AeF− (Ae = Be–Ca) anions

Abstract

Chemical bonding is the fundamental concept in chemistry and multiple bonding holds a special position. Recent quantum chemical calculations predicted the presence of triple dative bonds in BeF⁻ and MgF⁻ and quadruple dative bonds in CaF⁻ anions. The present quantum chemical calculations based on quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and adaptive density partitioning (AdNDP) analyses find no sign of multiple dative bonding in these anions. In fact, the bond is actually an electron-sharing covalent one, rather than dative. Charge distribution analysis and comparison with a neutral AeF molecule reveal no difference in bonding between the neutral AeF molecule and its anion.