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Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves

Authors

  • Dušan P. Malenov,

    1. Innovation Centre of the Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia)
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  • Dragan B. Ninković,

    1. Innovation Centre of the Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia)
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  • Dr. Dušan N. Sredojević,

    1. Innovation Centre of the Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia)
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  • Prof.Dr. Snežana D. Zarić

    Corresponding author
    1. Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia)
    2. Department of Chemistry, Texas A&M University at Qatar, P.O. Box 23874, Doha (Qatar)
    • Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia)

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Abstract

Accurate values for the energies of stacking interactions of nickel- and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the ωB97xD/def2-TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] chelates stacking with benzene are −6.39 and −4.77 kcal mol−1, respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions.

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