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Pregled bibliografske jedinice broj: 1077958

Ionization Energy and Reduction Potential in Ferrocene Derivatives. Comparison of Hybrid and Pure DFT Functionals


Toma, Mateja; Kuvek, Tea; Vrček, Valerije
Ionization Energy and Reduction Potential in Ferrocene Derivatives. Comparison of Hybrid and Pure DFT Functionals // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 124 (2020), 39; 8029-8039 doi:10.1021/acs.jpca.0c06663 (međunarodna recenzija, članak, znanstveni)


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Naslov
Ionization Energy and Reduction Potential in Ferrocene Derivatives. Comparison of Hybrid and Pure DFT Functionals

Autori
Toma, Mateja ; Kuvek, Tea ; Vrček, Valerije

Izvornik
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (1089-5639) 124 (2020), 39; 8029-8039

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
DFT, ferrocene, redox potential

Sažetak
Hybrid density functionals have been regularly applied in state-of-the-art computational models for predicting reduction potentials. Benchmark calculations of the absolute reduction potential of ferricenium/ferrocene couple, the IUPAC-proposed reference in nonaqueous solution, include the B3LYP/6-31G(d)/LanL2TZf protocol. We used this procedure to calculate ionization energies and reduction potentials for a comprehensive set of ferrocene derivatives. The protocol works very well for a number of derivatives. However, a significant discrepancy (> 1 V) between experimental and calculated data was detected for selected cases. Three variables were assessed to detect an origin of the observed failure: density functional, basis set, and solvation model. It comes out that the Hartree-Fock exchange fraction in hybrid-DFT methods is the main source of the error. The accidental errors were observed for other hybrid models like PBE0, BHandHLYP, and M06-2X. Therefore, hybrid DFT methods should be used with caution, or pure functionals (BLYP or M06L) may be used instead.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Projekt / tema
HRZZ-IP-2016-06-1137 - Kvantno-kemijski dizajn, priprava i biološka svojstva organometalnih derivata nukleobaza (OrDeN) (Vrček, Valerije, HRZZ - 2016-06 )

Ustanove
Farmaceutsko-biokemijski fakultet, Zagreb

Profili:

Avatar Url Valerije Vrček (autor)

Avatar Url Mateja Toma (autor)

Citiraj ovu publikaciju

Toma, Mateja; Kuvek, Tea; Vrček, Valerije
Ionization Energy and Reduction Potential in Ferrocene Derivatives. Comparison of Hybrid and Pure DFT Functionals // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 124 (2020), 39; 8029-8039 doi:10.1021/acs.jpca.0c06663 (međunarodna recenzija, članak, znanstveni)
Toma, M., Kuvek, T. & Vrček, V. (2020) Ionization Energy and Reduction Potential in Ferrocene Derivatives. Comparison of Hybrid and Pure DFT Functionals. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 124 (39), 8029-8039 doi:10.1021/acs.jpca.0c06663.
@article{article, year = {2020}, pages = {8029-8039}, DOI = {10.1021/acs.jpca.0c06663}, keywords = {DFT, ferrocene, redox potential}, journal = {The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, and general theory}, doi = {10.1021/acs.jpca.0c06663}, volume = {124}, number = {39}, issn = {1089-5639}, title = {Ionization Energy and Reduction Potential in Ferrocene Derivatives. Comparison of Hybrid and Pure DFT Functionals}, keyword = {DFT, ferrocene, redox potential} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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