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Updated: May 29, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Cooperativity between S···π and Rg···π in the OCS···C6H6···Rg (Rg = He, Ne, Ar, and Kr) van der Waals complexes
Yanli Zeng1, Jing Hao, Shijun Zheng
1Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, People's Republic of China.
Abstract:
The complexes OCS···C(6)H(6), C(6)H(6)···Rg, and OCS···C(6)H(6)···Rg (Rg = He, Ne, Ar, and Kr) have been studied by means of MP2 calculations and QTAIM analyses. The optimized geometries of the title complexes have C(6v) symmetry. The intermolecular interactions in the OCS···C(6)H(6)···Rg complexes are comparatively stronger than that in the OCS···C(6)H(6) complex, which prove that the He, Ne, Ar, and Kr atoms have the ability to form weak bonds with the benzene molecule. In QTAIM studies, the π-electron density of benzene was separated from the total electron density. The molecular graphs and topological parameters of the OCS···πC(6)H(6), πC(6)H(6)···Rg, and OCS···πC(6)H(6)···Rg complexes indicate that the interactions are mainly attributed to the electron density provided by the π-bonding electrons of benzene and the top regions of the S and Rg atoms. Charge transfer is observed from the benzene molecule to SCO/Rg in the formation of the OCS···C(6)H(6), C(6)H(6)···Rg, and OCS···C(6)H(6)···Rg complexes. Molecular electrostatic potential (MEP) analyses suggest that the electrostatic energy plays a pivotal role in these intermolecular interactions.
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