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Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene

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Abstract

The regium-π stacking interactions in the Au6···PhX (X = H, CH3, OH, OCH3, NH2, F, Cl, Br, CN, NO2) complexes are studied using quantum chemical methods. The present study focuses on the different effects of electron-donating and electron-withdrawing substituent. The structure and binding strength of the complexes are examined. The interactions between Au6 cluster and various substituted benzene become strengthened relative to the Au6···benzene complex. The interaction region indicator analysis was performed, and the interaction region and interaction between the substituent and Au6 cluster are discussed. It is found that the substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene are different from π···π interactions of benzene dimer. Energy decomposition analysis was carried out to study the nature of regium-π stacking interactions, and the substituent effects are mainly reflected on the electrostatic interaction and dispersion.

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Acknowledgements

The author is grateful for the help from the High Performance Computing Center in Shandong University and to Prof. Feng in Shandong University for the reasonable advice.

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  1. School of Materials and Chemical Engineering, Zibo Vocational Institute, Shandong Province, Zibo, 255314, People’s Republic of China

    Qiang Zhao

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  1. Qiang Zhao
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Qiang Zhao has done all of the works in the investigation, calculation, and writing—review and editing.

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Correspondence to Qiang Zhao.

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Zhao, Q. Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene. J Mol Model 27, 328 (2021). https://doi.org/10.1007/s00894-021-04944-5

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