Báez-Grez Rodrigo, Pino-Rios Ricardo
Facultad de Ciencias, Universidad Arturo Prat., Casilla 121, Iquique 1100000, Chile.
Química y Farmacia, Facultad de Ciencias de la Salud, Universidad Arturo Prat, Casilla 121, Iquique 1100000, Chile.
J Phys Chem A. 2024 Jun 27;128(25):4950-4955. doi: 10.1021/acs.jpca.4c00685. Epub 2024 Jun 12.
In this article, we systematically study the stability and chemical bond nature of EHNg compounds (E = Al-Tl; Ng = He-Rn) at the CCSD(T) and ωB97XD levels of theory. Thermochemical calculations obtained by exploring different dissociation pathways show that these compounds could be stable at low temperatures. In addition, studied compounds have a strong E-Ng bond, which has been characterized using different methodologies such as quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) theory, and natural energy decomposition analysis (NEDA). Results indicate that the nature of the chemical bond is predominantly covalent, especially in the case those including the heavier gases (Ar-Rn), occurring through a charge transfer from the noble gas to the group 13 element. However, the electrostatic contribution is also important in the stabilization of this bond. This study extends the universe of group 13 molecules containing noble gas bonds beyond boron and other elements from the second period.
在本文中，我们在耦合簇单双激发并包含微扰三重激发（CCSD(T)）和ωB97XD理论水平下，系统地研究了EHNg化合物（E = 铝至铊；Ng = 氦至氡）的稳定性和化学键性质。通过探索不同解离途径进行的热化学计算表明，这些化合物在低温下可能是稳定的。此外，所研究的化合物具有很强的E-Ng键，已使用不同方法对其进行了表征，如分子中的原子量子理论（QTAIM）、自然键轨道（NBO）理论和自然能量分解分析（NEDA）。结果表明，化学键的性质主要是共价的，特别是在那些包含较重气体（氩至氡）的化合物中，通过从稀有气体到第13族元素的电荷转移形成。然而，静电作用对该键的稳定也很重要。这项研究扩展了包含稀有气体键的第13族分子的范围，使其超出了硼以及第二周期的其他元素。
