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Inorganics 2018, 6(3), 64; https://doi.org/10.3390/inorganics6030064

Regium-π vs Cation-π Interactions in M2 and MCl (M = Cu, Ag and Au) Complexes with Small Aromatic Systems: An ab Initio Study

Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares), Spain
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Received: 5 June 2018 / Revised: 18 June 2018 / Accepted: 21 June 2018 / Published: 24 June 2018
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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Abstract

In this study we have theoretically analyzed (RI-MP2/def2-TZVP) the ability of metal moieties involving elements from group IB (Cu, Ag and Au) to establish either regium-π or cation-π interactions with π-systems of different electronic nature. More precisely, we have used M2 (oxidation state = 0) and MCl (oxidation state = +1) molecules where M = Cu, Ag and Au. On the other hand, we have used benzene, trifluorobenzene and hexafluorobenzene as aromatic rings. Furthermore, we have used Bader’s theory of “Atoms in Molecules” as well as NBO (Natural Bonding Orbital) calculations to further investigate and characterize the regium-π and cation-π complexes described herein. We believe our findings may be important when describing and characterizing both interactions in a chemical context, as well as to further explore the nature of the recently uncovered regium-π bond. View Full-Text
Keywords: regium-π bond; cation-π interactions; ab initio study; MEP analysis; AIM analysis; NBO calculations regium-π bond; cation-π interactions; ab initio study; MEP analysis; AIM analysis; NBO calculations
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Bauzá, A.; Frontera, A. Regium-π vs Cation-π Interactions in M2 and MCl (M = Cu, Ag and Au) Complexes with Small Aromatic Systems: An ab Initio Study. Inorganics 2018, 6, 64.

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