Chemical Physics Letters, Vol.689, 82-91, 2017
Hexagonal boron-noble gas compounds B(6)Ng(n)(4+): Structures and bonding
The hexagonal boron-noble gas compounds B(6)Ng(n)(4+) (n = 1-6, Ng = He-Rn) have been studied theoretically. The geometry, bond energies and thermodynamics properties are reported. For Ar-Rn, the B-Ng bond length is close to the sum of the covalent radii of B and Ng, the B-Ng average bond energy is large up to 59.61-169.43 kcal/mol. There is large charge transfer from Ng to the boron ring, the Ng -> boron sigma-donation originating from the interaction between the valence p orbital of Ng and the LUMO of the boron ring is the predominant contribution towards the Ng-B bond stabilization. The NICS analysis shows that B(6)Ng(n)(4+) have aromaticity. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Hexagonal boron-noble gas compounds;Donor-acceptor interaction;Aromatic systems;sigma-donation