Thallophilic Tl(I)–Tl(I) Contacts Mediated by Tl–Aryl Interactions. A Computational Study.

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A computational study is presented of a complex of thallium with a neutral β-triketimine ligand which was found to form
dimers with close Tl-Tl interactions. Single point energies, using the crystallographic structures, suggest that the system is
bound only when BArF counter ions are included in the calculations. Energy decomposition analysis of the system was carried
out in order to investigate the nature of the bonding. Across the methods, calculations show the electrostatic interaction to
be repulsive for the dimer with no counter ions, but attractive when BArF counter ions are included. This suggests the
metallophilic interaction is counter ion-mediated, requiring the anions to provide favourable electrostatics, even in the case
of spatially diffuse and distant counter ions such as the 3,5-bistrifluoromethylphenyl borate ions used here.

Bibliographical metadata

Original languageEnglish
Pages (from-to)8433-8439
Number of pages7
JournalDalton Transactions
Issue number20
Early online date19 Apr 2016
StatePublished - 20 May 2016