The janusene molecule is a [3.3]ortho-cyclophane that contains four benzene rings, of witch two are in a face-to-face quasi-parallel arrangement. The number of silver cations that could interact with the janusene was studied in silico by using BP86-D3/ZORA-TZ2P level of theory, with the ADF software. Geometry optimization of the studied systems evidence that the janusene is able to interact simultaneously with up to five silver cations. From the energy decomposition analysis the interaction energies for the first cation are attractive and dominated by electrostatic and orbital terms. The interactions of the second cation is accompanied of an increase in electrostatic repulsion, and this systems containing two cations are mainly stabilized by orbital interactions, with the system with cations in positions A and B presenting evidence of an argentophilic interaction.

Cooperative Effect in [janusene-Agn]n+ (1≤ n ≥ 6) Systems

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