Ab initio quantum chemical calculations reveal the unprecedented formation of anion-anion dative bond.

Abstract

Formation of a genuine chemical bond between two similarly charged fragments is beyond expectation. Any such interaction generally lies in the realm of non-covalent interaction. Herein, formation of a strong dative covalent bond between two anionic fragments is reported for the first time. Calculation using ab initio coupled cluster theory reveals the formation of an unprecedented strong H₃Be⁻←X⁻ (X⁻=CH₃ ⁻, CN⁻, OH⁻, F⁻) dative covalent bond. The calculated bond dissociation energies in polar solvents are significant, which indicates the possibility of their experimental realization.