σ-Hole and σ-lump interactions between gold clusters Au n (n = 2-8) and benzene.
作者： Qiang Zhao
DOI: 10.1007/S00894-021-04756-7
关键词: Dispersion (chemistry) 、 Molecule 、 Gold cluster 、 Benzene 、 Electrostatic interaction 、 Cluster (physics) 、 Perturbation theory 、 Physics 、 Chemical physics 、 Metal
摘要: In this study, the non-covalent interactions between gold cluster and benzene have been evaluated at PBE0-D3/def2-TZVP level of theory. Gold clusters Aun (n = 2-8) were used as σ-hole σ-lump donors, was corresponding electron-donating -accepting molecule. The molecular electrostatic potential Au analyzed, optimized structures interaction energies Bz complexes with or studied. Strong relative weak exist benzene. With help atoms-in-molecules analysis plotting map, zones found out. nature these revealed through energy decomposition by using symmetry-adapted perturbation σ-Hole are dominated interaction, while mainly driven dispersion. This study can enrich knowledge π-systems design new materials based on coinage metal interactions.
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