Theoretical Prediction of Strong Be–B and Be–Al Bonds in [FBeER ₃ ] ⁻ (E = B, Al; R = H, CH ₃ , Ph) Adducts: Dative or Covalent Bonding?

Chemical bonding lies at the heart of chemists. One such bonding is dative bonding, which explains the bonding situation in many donor-acceptor complexes. Herein, we propose a pure Be → E (E = B, Al) dative bond in a FBe⁻ → ER₃ (E = B, Al; R = H, CH₃, Ph) complex based on quantum chemical calculations. The complexes are thermodynamically stable with high bond dissociation energies. Detailed bonding analysis reveals the formation of perfect 2c-2e Be → E dative bonds. The computed results indicate the possibility of their experimental detection in a low-temperature matrix or in the gas phase.