Nickel bis-dithiolene, decorated with electron withdrawing groups as substituents, can reversibly bind olefins in a process which may be a prototype for a new separation technique for petroleum, one which avoids the energetically costly cryogenic distillation which is currently the state of the art. The mechanism of this process is known from a joint experimental and computational study done in part by the authors of this presentation [L. Dang et al. <i>Inorg. Chem.</i> 2013, 52, 3711–3723]. The new work presented here capitalizes on this success, and using the same theoretical tools, describes altering the substituents, ligands, and central metal atom of the metal cluster and the effects of these changes on the mechanism, as well as examining related 2D periodic nickel/sulfur structures which can also reversibly bind olefins. This provides significant insight into the various factors that define this reversible binding mechanism, and this insight is used to propose several new and synthetically possible compounds that appear promising for new olefin refinement technology

Reversible olefin binding to nickel dithiolenes and a variety of related complexes

249th National Meeting (2015)

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