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Do coinage metal anions interact with substituted benzene derivatives?

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Abstract

The nature of the anion–π interaction has been investigated by carrying out ab initio calculations of the complexes of coinage metal anions (Au−, Ag−, and Cu−) with different kinds of π-systems. The binding energies indicate that gold anion has the highest and copper anion has the lowest affinity for interactions with π-systems. Different aspects of the anion–π interaction in these systems have been investigated, including charge-transfer effects (using the Merz–Kollman method), “atoms-in-molecules” (AIM) topological parameters, and interaction energies (using energy decomposition analysis, EDA). Our results indicated that, for most M−···π interactions, the electrostatic term provides the dominant contribution, whereas polarization, charge transfer, and dispersion effects contribute less than 25 % of the interaction. We believe that the present results should lead to a greater understanding of the basis for anion–π interactions of coinage metal anions.

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Acknowledgments

Support from the Chemistry and Chemical Engineering Research Center of Iran is gratefully acknowledged. We also appreciate our access to the computing resources of the Department of Chemistry University of Basel.

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  1. Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran

    Zahra Aliakbar Tehrani, Zahra Jamshidi & Hossein Farhangian

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  1. Zahra Aliakbar Tehrani
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Correspondence to Zahra Jamshidi.

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Aliakbar Tehrani, Z., Jamshidi, Z. & Farhangian, H. Do coinage metal anions interact with substituted benzene derivatives?. J Mol Model 19, 4763–4772 (2013). https://doi.org/10.1007/s00894-013-1965-y

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