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Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential‐Energy Curves |
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| Authors: | Dušan P. Malenov Dragan B. Ninković Dr. Dušan N. Sredojević Prof.Dr. Snežana D. Zarić |
| Affiliation: | 1. Innovation Centre of the Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia);2. Department of Chemistry, University of Belgrade, Studentski trg 12–16, Belgrade (Serbia);3. Department of Chemistry, Texas A&M University at Qatar, P.O. Box 23874, Doha (Qatar) |
| 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. |
| Keywords: | benzene computational chemistry electrostatic potential metal chelates stacking interactions |