1. Hexagonal boron-noble gas compounds B6Ngn4+: Structures and bonding
- Author
-
An Yong Li, Ya Hui Huang, and Zhuo Zhe Li
- Subjects
Valence (chemistry) ,010405 organic chemistry ,General Physics and Astronomy ,chemistry.chemical_element ,Aromaticity ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Bond length ,Crystallography ,Atomic orbital ,chemistry ,Covalent radius ,Computational chemistry ,Physical and Theoretical Chemistry ,Bond energy ,Boron ,HOMO/LUMO - Abstract
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 σ-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.
- Published
- 2017