Mó Otilia, Montero-Campillo M Merced, Yáñez Manuel, Alkorta Ibon, Elguero José
Departamento de Química, Módulo 13, Facultad de Ciencias, and Institute of Advanced Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid, Spain.
Instituto de Química Médica, IQM-CSIC, Juan de la Cierva, 3, 28006 Madrid, Spain.
Molecules. 2023 Nov 9;28(22):7507. doi: 10.3390/molecules28227507.
In the search for common bonding patterns in pure and mixed clusters of beryllium and magnesium derivatives, the most stable dimers and trimers involving BeX and MgX (X = H, F, Cl) have been studied in the gas phase using B3LYP and M06-2X DFT methods and the G4 ab initio composite procedure. To obtain some insight into their structure, stability, and bonding characteristics, we have used two different energy decomposition formalisms, namely MBIE and LMO-EDA, in parallel with the analysis of the electron density with the help of QTAIM, ELF, NCIPLOT, and AdNDP approaches. Some interesting differences are already observed in the dimers, where the stability sequence observed for the hydrides differs entirely from that of the fluorides and chlorides. Trimers also show some peculiarities associated with the presence of compact trigonal cyclic structures that compete in stability with the more conventional hexagonal and linear forms. As observed for dimers, the stability of the trimers changes significantly from hydrides to fluorides or chlorides. Although some of these clusters were previously explored in the literature, the novelty of this work is to provide a holistic approach to the entire series of compounds by using chemical bonding tools, allowing us to understand the stability trends in detail and providing insights for a significant number of new, unexplored structures.
在寻找铍和镁衍生物的纯簇合物及混合簇合物中的常见成键模式时，使用B3LYP和M06 - 2X密度泛函理论方法以及G4从头算复合程序，在气相中研究了涉及BeX和MgX（X = H、F、Cl）的最稳定二聚体和三聚体。为了深入了解它们的结构、稳定性和成键特征，我们同时使用了两种不同的能量分解形式，即MBIE和LMO - EDA，并借助QTAIM、ELF、NCIPLOT和AdNDP方法对电子密度进行分析。在二聚体中已经观察到一些有趣的差异，其中氢化物的稳定性顺序与氟化物和氯化物的完全不同。三聚体也表现出一些与紧凑三角环状结构的存在相关的特性，这些结构在稳定性上与更传统的六边形和线性形式相互竞争。正如在二聚体中观察到的那样，三聚体的稳定性从氢化物到氟化物或氯化物有显著变化。尽管其中一些簇合物先前已在文献中有所探讨，但这项工作的新颖之处在于通过使用化学键工具为整个系列的化合物提供一种整体方法，使我们能够详细了解稳定性趋势，并为大量新的未探索结构提供见解。
