B4Rgn2+ (Rg = He ∼ Rn, n = 1–4): In quest of the potential trapping ability of the aromatic B42+ ring

International Journal of Quantum Chemistry

4 years ago

B4Rgn2+ (Rg = He ∼ Rn, n = 1–4): In quest of the potential trapping ability of the aromatic B42+ ring

An Yong Li, Zhuo Zhe Li

A new series of divalent boron-rare gas cations B4Rgn2+(Rg = He ∼ Rn, n = 1–4) have been predicted theoretically at the B3LYP, MP2, and CCSD(T) levels to present the structures, stability, charge distributions, bond natures, and aromaticity. The RgB bond energies are quite large for heavy rare gases and increase with the size of the Rg atom. Because of steric hindrance new Rg atoms introduced to the B4 ring will weaken the RgB bond. Thus in B4Rn2+ the RgB bond has the largest binding energy 90–100 kcal/mol. p- B4Rg22+ has a slightly shorter RgB bond length and a larger bond energy than o- B4Rg22+. NBO and AIM analyses indicate that for the heavy Rg atoms Ar ∼ Rn the BRg bonds have character of typical covalent bonds. The energy decomposition analysis shows that the σ-donation from rare gases to the boron ring is the major contribution to the RgB bonding. Adaptive natural density partitioning and nuclear-independent chemical shift analyses suggest that both B42+ and B4Rgn2+ have obvious aromaticity. A new series of divalent rare gas cations B4Rgn2+(Rg = He ∼ Rn, n = 1–4) have been predicted theoretically and their structures, stability, charge distributions, bond natures, and aromatic properties are estimated in this work. Computational results show that the B42+ dication has strong ability of trapping rare gases, and the RgB bonds for heavy Rg atoms (Ar ∼ Rn) have large binding energies and covalent bond character.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25530