Zhao Qiang
Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People's Republic of China.
J Mol Model. 2021 Apr 24;27(5):132. doi: 10.1007/s00894-021-04756-7.
In this study, the non-covalent interactions between gold cluster and benzene have been evaluated at the PBE0-D3/def2-TZVP level of theory. Gold clusters Au (n = 2-8) were used as σ-hole and σ-lump donors, and benzene was the corresponding electron-donating and -accepting molecule. The molecular electrostatic potential of Au clusters was analyzed, and the optimized structures and interaction energies of the Au (n = 2-8) Bz complexes with σ-hole or σ-lump interaction were studied. Strong σ-hole and relative weak σ-lump interactions exist between Au cluster and benzene. With the help of atoms-in-molecules analysis and plotting of non-covalent interaction map, the interaction zones of the complexes were found out. The nature of these interactions was revealed through energy decomposition analysis by using the symmetry-adapted perturbation theory. σ-Hole interactions are dominated by electrostatic interaction, while σ-lump interactions are mainly driven by dispersion. This study can enrich the knowledge of interaction between Au cluster and π-systems and design of new materials based on coinage metal of σ-hole and σ-lump interactions.
在本研究中，金团簇与苯之间的非共价相互作用已在PBE0-D3/def2-TZVP理论水平上进行了评估。金团簇Au（n = 2 - 8）用作σ-空穴和σ-凸块供体，苯则是相应的电子供体和受体分子。分析了金团簇的分子静电势，并研究了具有σ-空穴或σ-凸块相互作用的Au（n = 2 - 8）·Bz配合物的优化结构和相互作用能。金团簇与苯之间存在强σ-空穴和相对较弱的σ-凸块相互作用。借助分子中的原子分析和非共价相互作用图的绘制，找出了配合物的相互作用区域。通过使用对称适配微扰理论的能量分解分析揭示了这些相互作用的本质。σ-空穴相互作用以静电相互作用为主，而σ-凸块相互作用主要由色散驱动。本研究可以丰富金团簇与π体系之间相互作用的知识，并基于σ-空穴和σ-凸块相互作用的造币金属设计新材料。
