Relativistic DFT calculation and their effect on the accuracy of results
Аутори
Radovanović, MarkoFilipović, Ignjat
Djukić, Maja
Ristić, Marija
Zlatar, Matija
Matović, Zoran
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar relativistic corrections (SR-ZORA), as implemented in the ADF package, with the B3LYP functional, the TZP basis set and the COSMO solvation model, structural analyses show improved predictions for the geometries of both complexes. In the case of the Rh3+ complex, the differences in metal-ligand bond lengths with and without the relativistic effects were small. In the case of the Co3+ complex, the changes in metal-ligand bond lengths due to the relativistic effects were slightly more pronounced. Compared to experimental values, excitation energies are better when including relativistic corrections, especially for the Rh3+ complex. These r...esults indicate the importance of relativistic DFT calculations for heavy element compounds.
Кључне речи:
DFT / Relativistics / ZORA / [Rh(eddadp)]- / [Co(eddadp)]-Извор:
2nd International Conference on Chemo and Bioinformatics - Book of proceedings, September 28-29, 2023. Kragujevac, Serbia, 2023, 653-656Издавач:
- Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200122 (Универзитет у Крагујевцу, Природно-математички факултет) (RS-MESTD-inst-2020-200122)
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-ScienceFundRS-Ideje-7750288)
Институција/група
IHTMTY - CONF AU - Radovanović, Marko AU - Filipović, Ignjat AU - Djukić, Maja AU - Ristić, Marija AU - Zlatar, Matija AU - Matović, Zoran PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6722 AB - This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar relativistic corrections (SR-ZORA), as implemented in the ADF package, with the B3LYP functional, the TZP basis set and the COSMO solvation model, structural analyses show improved predictions for the geometries of both complexes. In the case of the Rh3+ complex, the differences in metal-ligand bond lengths with and without the relativistic effects were small. In the case of the Co3+ complex, the changes in metal-ligand bond lengths due to the relativistic effects were slightly more pronounced. Compared to experimental values, excitation energies are better when including relativistic corrections, especially for the Rh3+ complex. These results indicate the importance of relativistic DFT calculations for heavy element compounds. PB - Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac C3 - 2nd International Conference on Chemo and Bioinformatics - Book of proceedings, September 28-29, 2023. Kragujevac, Serbia T1 - Relativistic DFT calculation and their effect on the accuracy of results SP - 653 EP - 656 DO - 10.46793/ICCBI23.653R ER -
@conference{ author = "Radovanović, Marko and Filipović, Ignjat and Djukić, Maja and Ristić, Marija and Zlatar, Matija and Matović, Zoran", year = "2023", abstract = "This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar relativistic corrections (SR-ZORA), as implemented in the ADF package, with the B3LYP functional, the TZP basis set and the COSMO solvation model, structural analyses show improved predictions for the geometries of both complexes. In the case of the Rh3+ complex, the differences in metal-ligand bond lengths with and without the relativistic effects were small. In the case of the Co3+ complex, the changes in metal-ligand bond lengths due to the relativistic effects were slightly more pronounced. Compared to experimental values, excitation energies are better when including relativistic corrections, especially for the Rh3+ complex. These results indicate the importance of relativistic DFT calculations for heavy element compounds.", publisher = "Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac", journal = "2nd International Conference on Chemo and Bioinformatics - Book of proceedings, September 28-29, 2023. Kragujevac, Serbia", title = "Relativistic DFT calculation and their effect on the accuracy of results", pages = "653-656", doi = "10.46793/ICCBI23.653R" }
Radovanović, M., Filipović, I., Djukić, M., Ristić, M., Zlatar, M.,& Matović, Z.. (2023). Relativistic DFT calculation and their effect on the accuracy of results. in 2nd International Conference on Chemo and Bioinformatics - Book of proceedings, September 28-29, 2023. Kragujevac, Serbia Kragujevac, Serbia : Institute for Information Technologies, University of Kragujevac., 653-656. https://doi.org/10.46793/ICCBI23.653R
Radovanović M, Filipović I, Djukić M, Ristić M, Zlatar M, Matović Z. Relativistic DFT calculation and their effect on the accuracy of results. in 2nd International Conference on Chemo and Bioinformatics - Book of proceedings, September 28-29, 2023. Kragujevac, Serbia. 2023;:653-656. doi:10.46793/ICCBI23.653R .
Radovanović, Marko, Filipović, Ignjat, Djukić, Maja, Ristić, Marija, Zlatar, Matija, Matović, Zoran, "Relativistic DFT calculation and their effect on the accuracy of results" in 2nd International Conference on Chemo and Bioinformatics - Book of proceedings, September 28-29, 2023. Kragujevac, Serbia (2023):653-656, https://doi.org/10.46793/ICCBI23.653R . .