Lakehal Salima, Lakehal Aicha, Bouchagour Malika, Morell Christophe, Chermette Henry
Faculté des Sciences exactes et sciences de la nature et de la vie, Université d'Oum el Bouaghi, Oum El Bouaghi, Algeria.
Laboratoire de Chimie des Matériaux et des Vivants: Activité & Réactivité, Université Batna1, Batna, Algeria.
J Mol Model. 2018 Oct 29;24(11):327. doi: 10.1007/s00894-018-3852-z.
In this work, the nature of the chemical interactions between the metalloid atom (M = Si, Ge, As, Sb, Te, Po) and the nitrogen atoms in the bora-amidinate (bam) complexes (ClM[PhB(NBu)]) are investigated, mainly via density-based indices. The descriptors used are derived using the quantum theory of atoms in molecules and natural orbitals for chemical valence approaches. It is shown that the strongest interaction is achieved with silicon. Indeed, it is generally the lightest metalloid in a particular group of the periodic table (i.e., Si, As, and Te for groups 14-16, respectively) that exhibits the strongest bond in the bam complex. This suggests that the atomic radius of the metalloid is a useful parameter for predicting the bonding strength. Extended transition state (ETS) decomposition results indicate that the interactions are more electrostatic than due to orbital interactions.
在这项工作中，主要通过基于密度的指标研究了准金属原子（M = Si、Ge、As、Sb、Te、Po）与硼脒基（bam）配合物（ClM[PhB(NBu)]）中的氮原子之间化学相互作用的本质。所使用的描述符是利用分子中的原子量子理论和化学价自然轨道方法推导出来的。结果表明，与硅形成的相互作用最强。实际上，在元素周期表的特定族中（即分别对应第14 - 16族的Si、As和Te），通常是最轻的准金属在bam配合物中表现出最强的键。这表明准金属的原子半径是预测键合强度的一个有用参数。扩展过渡态（ETS）分解结果表明，相互作用更多是静电作用而非轨道相互作用。
