Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?
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2015
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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.
Ključne reči:
aromatics / CCSD(T)/CBS / density functional theory / dispersion correction / metal chelatesIzvor:
Chemphyschem, 2015, 16, 4, 761-768Izdavač:
- Wiley-V C H Verlag Gmbh, Weinheim
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar Foundation for Education, Science and Community Development
Napomena:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3428
DOI: 10.1002/cphc.201402589
ISSN: 1439-4235
PubMed: 25630762
WoS: 000351162000008
Scopus: 2-s2.0-84924386245
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Ninković, Dragan AU - Zarić, Snežana D. PY - 2015 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1675 AB - 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. PB - Wiley-V C H Verlag Gmbh, Weinheim T2 - Chemphyschem T1 - Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? VL - 16 IS - 4 SP - 761 EP - 768 DO - 10.1002/cphc.201402589 ER -
@article{ author = "Malenov, Dušan P. and Ninković, Dragan and Zarić, Snežana D.", year = "2015", abstract = "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.", publisher = "Wiley-V C H Verlag Gmbh, Weinheim", journal = "Chemphyschem", title = "Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?", volume = "16", number = "4", pages = "761-768", doi = "10.1002/cphc.201402589" }
Malenov, D. P., Ninković, D.,& Zarić, S. D.. (2015). Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?. in Chemphyschem Wiley-V C H Verlag Gmbh, Weinheim., 16(4), 761-768. https://doi.org/10.1002/cphc.201402589
Malenov DP, Ninković D, Zarić SD. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?. in Chemphyschem. 2015;16(4):761-768. doi:10.1002/cphc.201402589 .
Malenov, Dušan P., Ninković, Dragan, Zarić, Snežana D., "Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?" in Chemphyschem, 16, no. 4 (2015):761-768, https://doi.org/10.1002/cphc.201402589 . .