Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?
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CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. The best functionals for modeling the stacking of benzene with the nickel chelate are M06HF-D3 with the def2-TZVP basis set, and B3LYP-D3 with either def2-TZVP or aug-cc-pVDZ basis set, whereas for copper chelate the PBE0-D3 with def2-TZVP basis set yielded the best results. M06L-D3 with aug-cc-pVDZ gives satisfying results for both chelates. Most of the tested dispersion-corrected density functionals do not reproduce the benchmark data for stacking of benzene with both nickel (no unpaired electrons) and copper chelate (one unpaired electron), whereas a number of these functionals perform well for interactions of organic molecules.
Keywords:aromatics / CCSD(T)/CBS / density functional theory / dispersion correction / metal chelates
Source:Chemphyschem, 2015, 16, 4, 761-768
- Wiley-V C H Verlag Gmbh, Weinheim
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
- Qatar Foundation for Education, Science and Community Development
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3428