Review badges
1 pre-pub reviews
0 post-pub reviews
Abstract

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 (n = 2-8) were used as sigma-hole and sigma-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 (n = 2-8) Bz complexes with sigma-hole or sigma-lump interaction were studied. Strong sigma-hole and relative weak sigma-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. sigma-Hole interactions are dominated by electrostatic interaction, while sigma-lump interactions are mainly driven by dispersion. This study can enrich the knowledge of interaction between Au cluster and pi-systems and design of new materials based on coinage metal of sigma-hole and sigma-lump interactions.

Authors

Zhao, Qiang

Publons users who've claimed - I am an author

No Publons users have claimed this paper.

Contributors on Publons
  • 1 reviewer