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Theoretical study of interactions between electron-deficient arenes and coinage metal anions

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Abstract

The binding behavior of coinage metal anions with some electron-deficient arenes has been investigated by MP2 calculations, and the character of interactions in these complexes has been examined by NBO analysis. The results indicate that coinage metal anions can interact with electron-deficient arenes to form anion-π, strong σ-type and hydrogen-bonding complexes. The σ-type structure is the global minimum for triazine, trifluorotriazine, hexafluorobenzene and tricyanobenzene, and the hydrogen-bonding structure is the global minimum for trifluorobenzene. There exist some differences in the stability of anion-π complexes for coinage metal anions: the anion-π complexes of Au- are minima expect for triazine complex; the anion-π complexes of Ag- are minima expect for tricyanobenzene complex; and the anion-π complexes of Cu- are not minima expect for trifluorobenzene complex. The binding strength of anion-π and hydrogen-bonding complexes for Au- is larger than that for Ag- and Cu-, but the binding strength of σ complex displays a different sequence: Cu- > Au- > Ag-. The binding behavior of coinage metal anions is more similar to that of F- than that of Cl- and Br-. The relaxed potential energy surface scans for some selected systems have been performed to help understand the interactions between coinage metal anions with electron-deficient arenes.

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Acknowledgments

Supported by the HPC Center, Kunming Institute of Botany, CAS, China.

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  1. School of Chemistry & Chemical Engineering, Qujing Normal University, Qujing, 655011, Yunnan, China

    Yishan Chen & Fan Wang

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  1. Yishan Chen
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Correspondence to Yishan Chen.

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Chen, Y., Wang, F. Theoretical study of interactions between electron-deficient arenes and coinage metal anions. J Mol Model 21, 38 (2015). https://doi.org/10.1007/s00894-015-2584-6

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