Noble gas supported boron-pentagonal clusters B₅Ng_n³⁺: exploring the structures and bonding

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Materials Science

Background:

• Noble gases (Ng) were traditionally considered inert.
• Recent theoretical studies have predicted and discovered novel noble gas compounds.
• Boron clusters offer unique electronic properties for stabilizing guest atoms.

Purpose of the Study:

• To theoretically investigate a novel class of trivalent boron-noble gas cationic species, B5Ngn 3+.
• To characterize the stability, bonding, and electronic properties of these new compounds.
• To explore the potential for designing and synthesizing new noble gas-containing materials.

Main Methods:

• Density Functional Theory (DFT) using B3LYP method.
• Møller–Plesset perturbation theory (MP2).
• Def2-QZVPPD and def2-TZVPPD basis sets for accurate electronic structure calculations.

Main Results:

• A novel series of B5Ngn 3+ (Ng = He–Rn, n = 1–5) cationic species were identified.
• Strong B-Ng bonds with large bond energies (209.2–585.76 kJ mol–1) were calculated, increasing with Ng atomic number.
• The B5 core and B5Ngn 3+ species exhibit significant aromaticity.
• B-Ng bonds in heavier noble gas compounds show covalent character, stabilized by σ-donation.

Conclusions:

• The theoretical investigation confirms the existence and stability of B5Ngn 3+ cationic species.
• These findings challenge the inertness of noble gases and expand the scope of known noble gas chemistry.
• The study provides a foundation for the rational design and synthesis of novel, stable noble gas compounds.