Metal complexes with BH4- ligands show peculiar structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron paramagnetic resonance (EPR) is very important for the characterization of complex compounds, determination of their electronic configuration and geometry. Also, Density Functional Theory (DFT) can predict EPR parameters and explain them more profoundly. Hence, in this paper hyperfine coupling constants of d metal complexes with BH4- ligands have been determined by DFT calculations, and analyzed in detail.
Izvor:
PHYSICAL CHEMISTRY 2024 : 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry : Proceedings, 2024, 2, 573-576
TY - CONF
AU - Perić, Marko
AU - Radović, Milan
AU - Mirković, Marija
AU - Milanović, Zorana
AU - Janković, Drina
AU - Vukadinović, Aleksandar
AU - Vranješ-Đurić, Sanja
AU - Stanković, D.
PY - 2024
UR - https://vinar.vin.bg.ac.rs/handle/123456789/14430
AB - Metal complexes with BH4- ligands show peculiar structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron paramagnetic resonance (EPR) is very important for the characterization of complex compounds, determination of their electronic configuration and geometry. Also, Density Functional Theory (DFT) can predict EPR parameters and explain them more profoundly. Hence, in this paper hyperfine coupling constants of d metal complexes with BH4- ligands have been determined by DFT calculations, and analyzed in detail.
PB - Belgrade : Society of Physical Chemists of Serbia
C3 - PHYSICAL CHEMISTRY 2024 : 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry : Proceedings
T1 - DFT study of hyperfine couplings in D metal complexes with tetrahydro borate ligands
VL - 2
SP - 573
EP - 576
DO - 10.46793/Phys.Chem24II.573P
ER -
@conference{
author = "Perić, Marko and Radović, Milan and Mirković, Marija and Milanović, Zorana and Janković, Drina and Vukadinović, Aleksandar and Vranješ-Đurić, Sanja and Stanković, D.",
year = "2024",
abstract = "Metal complexes with BH4- ligands show peculiar structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron paramagnetic resonance (EPR) is very important for the characterization of complex compounds, determination of their electronic configuration and geometry. Also, Density Functional Theory (DFT) can predict EPR parameters and explain them more profoundly. Hence, in this paper hyperfine coupling constants of d metal complexes with BH4- ligands have been determined by DFT calculations, and analyzed in detail.",
publisher = "Belgrade : Society of Physical Chemists of Serbia",
journal = "PHYSICAL CHEMISTRY 2024 : 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry : Proceedings",
title = "DFT study of hyperfine couplings in D metal complexes with tetrahydro borate ligands",
volume = "2",
pages = "573-576",
doi = "10.46793/Phys.Chem24II.573P"
}
Perić, M., Radović, M., Mirković, M., Milanović, Z., Janković, D., Vukadinović, A., Vranješ-Đurić, S.,& Stanković, D.. (2024). DFT study of hyperfine couplings in D metal complexes with tetrahydro borate ligands. in PHYSICAL CHEMISTRY 2024 : 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry : Proceedings
Belgrade : Society of Physical Chemists of Serbia., 2, 573-576.
https://doi.org/10.46793/Phys.Chem24II.573P
Perić M, Radović M, Mirković M, Milanović Z, Janković D, Vukadinović A, Vranješ-Đurić S, Stanković D. DFT study of hyperfine couplings in D metal complexes with tetrahydro borate ligands. in PHYSICAL CHEMISTRY 2024 : 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry : Proceedings. 2024;2:573-576.
doi:10.46793/Phys.Chem24II.573P .
Perić, Marko, Radović, Milan, Mirković, Marija, Milanović, Zorana, Janković, Drina, Vukadinović, Aleksandar, Vranješ-Đurić, Sanja, Stanković, D., "DFT study of hyperfine couplings in D metal complexes with tetrahydro borate ligands" in PHYSICAL CHEMISTRY 2024 : 17th International Conference on Fundamental and Applied Aspects of Physical Chemistry : Proceedings, 2 (2024):573-576,
https://doi.org/10.46793/Phys.Chem24II.573P . .
