Arrué Lily, Pino-Rios Ricardo
Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andrés Bello (UNAB), Santiago, Región Metropolitana, Chile.
Phys Chem Chem Phys. 2021 Mar 21;23(11):6896-6902. doi: 10.1039/d0cp05177b. Epub 2021 Mar 17.
The capability of the BH parent cation to bind noble gases (Ng) has been evaluated. The results show its potential to form borenium (BHNg) and boronium (BHNg) cations. Conformational search using the recently developed AUTOMATON program and Coalescence Kick method, in addition to thermochemical and Born-Oppenheimer molecular dynamics (BOMD) calculations, were performed. Results show that compounds containing Ng = Ar-Rn are thermodynamically and kinetically stable. Furthermore, it was found that the B-Ng bond has high dissociation energy values at both DFT and CCSD(T) levels suggesting a strong interaction. The nature of the chemical bond has been assessed according to the Quantum Theory of Atoms in Molecules (QTAIM), Natural Bond Orbital Theory (NBO) and Energy decomposition Analysis (EDA). Negative values of local energy density H(r) and high values of the Wiberg bond Index (WBI) reveal its covalent nature that is confirmed by localized natural bond orbitals with 2.0 |e| occupations. Additionally, it could be observed that the orbital term (ΔE) is the most important component (84.6-90.1%) of the interaction energy between the parent BH and Ng atoms, supporting the polar covalent nature of the B-Ng bond.
已对BH母体阳离子结合稀有气体（Ng）的能力进行了评估。结果表明其有形成硼正离子（BHNg）和硼鎓离子（BHNg）的潜力。除了热化学和玻恩-奥本海默分子动力学（BOMD）计算外，还使用最近开发的AUTOMATON程序和聚并踢法进行了构象搜索。结果表明，含有Ng = Ar - Rn的化合物在热力学和动力学上是稳定的。此外，发现在DFT和CCSD(T)水平下，B - Ng键都具有较高的解离能值，表明存在强相互作用。已根据分子中原子的量子理论（QTAIM）、自然键轨道理论（NBO）和能量分解分析（EDA）对化学键的性质进行了评估。局部能量密度H(r)的负值和维伯格键指数（WBI）的高值揭示了其共价性质，这由占据数为2.0 |e|的定域自然键轨道所证实。此外，可以观察到轨道项（ΔE）是母体BH与Ng原子之间相互作用能的最重要组成部分（84.6 - 90.1%），支持了B - Ng键的极性共价性质。
