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Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?

Authorized Users Only
2015
Authors
Malenov, Dušan P.
Ninković, Dragan
Zarić, Snežana D.
Article (Published version)
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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.
Keywords:
aromatics / CCSD(T)/CBS / density functional theory / dispersion correction / metal chelates
Source:
Chemphyschem, 2015, 16, 4, 761-768
Publisher:
  • Wiley-V C H Verlag Gmbh, Weinheim
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
  • Qatar Foundation for Education, Science and Community Development
Note:
  • 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
[ Google Scholar ]
14
13
URI
https://cherry.chem.bg.ac.rs/handle/123456789/1675
Collections
  • Publikacije
  • Publikacije
Institution/Community
Hemijski fakultet
TY  - 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
UR  - Kon_2821
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",
url = "Kon_2821"
}
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
Kon_2821
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
Kon_2821 .
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 .,
Kon_2821 .

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