17th International Conference on Fundamental and Applied Aspects of Physical Chemistry (Proceedings, Volume II) (2024) [M-05-P, pp. 573-576]
AUTHOR(S) / АУТОР(И): Marko Perić 
, Magdalena Radović , Marija Mirković , Zorana Milanović , Drina Janković , Aleksandar Vukadinović , Sanja Vranješ-Đurić and Dalibor Stanković
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DOI: 10.46793/Phys.Chem24II.573P
ABSTRACT / САЖЕТАК:
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.
KEYWORDS / КЉУЧНЕ РЕЧИ:
ACKNOWLEDGEMENT / ПРОЈЕКАТ:
The research was supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia, contract numbers: 451-03-66/2024-03/200017; VINCENT Center of Excellence; and Science fund of the Republic of Serbia, Program PRIZMA, GRANT No 4961/2023, Project title RADIOMAG.
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