TY  - JOUR
AU  - Vranješ-Đurić, Sanja
AU  - Milanović, Zorana
AU  - Mirković, Marija D.
AU  - Radović, Magdalena
AU  - Perić, Marko R.
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13264
AB  - The use of vanadium complexes for potential applications in medicine largely depends on the structural properties of the complex itself, as well as on the electronic configuration of the metal and its oxidation state. When the vanadium complex binds to biomolecules or by binding solvent molecules to the complex, there is a change in the structure but also a change in the redox properties of the complex. Using theoretical methods, especially Density Functional theory (DFT), it is possible to determine which factors influence changes in the redox properties of the complex. Furthermore, by calculating the Electron Paramagnetic Resonance (EPR) constants of hyperfine coupling, it is possible to obtain not only data on the electronic configuration, but also to predict changes in redox properties upon changes in the structure of the complex. DFT results show that the binding of pyridine or imidazole to the VO(acac)2 complex leads to a lowering of the redox potential. The largest changes in the redox potential were observed in the case when the incoming ligand binds in a cis position relative to the V==O bond.
T2  - Polyhedron
T1  - On the driving forces behind the change of reduction potentials and the prediction of redox properties through analysis of EPR hyperfine couplings in VO(acac)2pyr and VO(acac)2 imidazole complexes. A DFT study
VL  - 259
SP  - 117049
SP  - 117049
DO  - 10.1016/j.poly.2024.117049
ER  - 

@article{
author = "Vranješ-Đurić, Sanja and Milanović, Zorana and Mirković, Marija D. and Radović, Magdalena and Perić, Marko R.",
year = "2024",
abstract = "The use of vanadium complexes for potential applications in medicine largely depends on the structural properties of the complex itself, as well as on the electronic configuration of the metal and its oxidation state. When the vanadium complex binds to biomolecules or by binding solvent molecules to the complex, there is a change in the structure but also a change in the redox properties of the complex. Using theoretical methods, especially Density Functional theory (DFT), it is possible to determine which factors influence changes in the redox properties of the complex. Furthermore, by calculating the Electron Paramagnetic Resonance (EPR) constants of hyperfine coupling, it is possible to obtain not only data on the electronic configuration, but also to predict changes in redox properties upon changes in the structure of the complex. DFT results show that the binding of pyridine or imidazole to the VO(acac)2 complex leads to a lowering of the redox potential. The largest changes in the redox potential were observed in the case when the incoming ligand binds in a cis position relative to the V==O bond.",
journal = "Polyhedron",
title = "On the driving forces behind the change of reduction potentials and the prediction of redox properties through analysis of EPR hyperfine couplings in VO(acac)2pyr and VO(acac)2 imidazole complexes. A DFT study",
volume = "259",
pages = "117049-117049",
doi = "10.1016/j.poly.2024.117049"
}

Vranješ-Đurić, S., Milanović, Z., Mirković, M. D., Radović, M.,& Perić, M. R.. (2024). On the driving forces behind the change of reduction potentials and the prediction of redox properties through analysis of EPR hyperfine couplings in VO(acac)2pyr and VO(acac)2 imidazole complexes. A DFT study. in Polyhedron, 259, 117049.
https://doi.org/10.1016/j.poly.2024.117049

Vranješ-Đurić S, Milanović Z, Mirković MD, Radović M, Perić MR. On the driving forces behind the change of reduction potentials and the prediction of redox properties through analysis of EPR hyperfine couplings in VO(acac)2pyr and VO(acac)2 imidazole complexes. A DFT study. in Polyhedron. 2024;259:117049.
doi:10.1016/j.poly.2024.117049 .

Vranješ-Đurić, Sanja, Milanović, Zorana, Mirković, Marija D., Radović, Magdalena, Perić, Marko R., "On the driving forces behind the change of reduction potentials and the prediction of redox properties through analysis of EPR hyperfine couplings in VO(acac)2pyr and VO(acac)2 imidazole complexes. A DFT study" in Polyhedron, 259 (2024):117049,
https://doi.org/10.1016/j.poly.2024.117049 . .