DFT Analysis of Hyperfine Couplings in d and f metal complexes with Tetrahydro Borate Ligands
Аутори
Perić, MarkoMilanović, Zorana
Radović, Magdalena
Mirković, M.
Vukadinović, Aleksandar
Stanković, D.
Janković, Drina
Vranješ-Đurić, Sanja
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Metal complexes with BH4 - ligands show extravagant 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. Of particular importance is the analysis and prediction of hyperfine coupling constants for lanthanide complexes with BH4 - ligands, given that there is not much data in the literature. Within this paper hyperfine coupling constants of d and f metal complexes with BH4 - ligands have been determined by DFT calculations, and analyzed in detail. Calculations predicted that proton hyperfine coupling constants are very small in the case of complexes of f elements, and are present only due to weak polarization. The increase o...f covalence and the number of unpaired electrons does not significantly affect the change of constants of BH4 - ligands, but only of protons that are bound by σ bonds.
Извор:
Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade, 2023, 35-36Издавач:
- Belgrade : Serbian Ceramic Society
Напомена:
- XI Serbian Ceramic Society Conference - Advanced Ceramics and Application : new frontiers in multifunctional material science and processing : program and the book of abstracts; September 18-20, 2023; Belgrade
Колекције
Институција/група
VinčaTY - CONF AU - Perić, Marko AU - Milanović, Zorana AU - Radović, Magdalena AU - Mirković, M. AU - Vukadinović, Aleksandar AU - Stanković, D. AU - Janković, Drina AU - Vranješ-Đurić, Sanja PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11632 AB - Metal complexes with BH4 - ligands show extravagant 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. Of particular importance is the analysis and prediction of hyperfine coupling constants for lanthanide complexes with BH4 - ligands, given that there is not much data in the literature. Within this paper hyperfine coupling constants of d and f metal complexes with BH4 - ligands have been determined by DFT calculations, and analyzed in detail. Calculations predicted that proton hyperfine coupling constants are very small in the case of complexes of f elements, and are present only due to weak polarization. The increase of covalence and the number of unpaired electrons does not significantly affect the change of constants of BH4 - ligands, but only of protons that are bound by σ bonds. PB - Belgrade : Serbian Ceramic Society C3 - Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade T1 - DFT Analysis of Hyperfine Couplings in d and f metal complexes with Tetrahydro Borate Ligands SP - 35 EP - 36 UR - https://hdl.handle.net/21.15107/rcub_vinar_11632 ER -
@conference{ author = "Perić, Marko and Milanović, Zorana and Radović, Magdalena and Mirković, M. and Vukadinović, Aleksandar and Stanković, D. and Janković, Drina and Vranješ-Đurić, Sanja", year = "2023", abstract = "Metal complexes with BH4 - ligands show extravagant 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. Of particular importance is the analysis and prediction of hyperfine coupling constants for lanthanide complexes with BH4 - ligands, given that there is not much data in the literature. Within this paper hyperfine coupling constants of d and f metal complexes with BH4 - ligands have been determined by DFT calculations, and analyzed in detail. Calculations predicted that proton hyperfine coupling constants are very small in the case of complexes of f elements, and are present only due to weak polarization. The increase of covalence and the number of unpaired electrons does not significantly affect the change of constants of BH4 - ligands, but only of protons that are bound by σ bonds.", publisher = "Belgrade : Serbian Ceramic Society", journal = "Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade", title = "DFT Analysis of Hyperfine Couplings in d and f metal complexes with Tetrahydro Borate Ligands", pages = "35-36", url = "https://hdl.handle.net/21.15107/rcub_vinar_11632" }
Perić, M., Milanović, Z., Radović, M., Mirković, M., Vukadinović, A., Stanković, D., Janković, D.,& Vranješ-Đurić, S.. (2023). DFT Analysis of Hyperfine Couplings in d and f metal complexes with Tetrahydro Borate Ligands. in Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade Belgrade : Serbian Ceramic Society., 35-36. https://hdl.handle.net/21.15107/rcub_vinar_11632
Perić M, Milanović Z, Radović M, Mirković M, Vukadinović A, Stanković D, Janković D, Vranješ-Đurić S. DFT Analysis of Hyperfine Couplings in d and f metal complexes with Tetrahydro Borate Ligands. in Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade. 2023;:35-36. https://hdl.handle.net/21.15107/rcub_vinar_11632 .
Perić, Marko, Milanović, Zorana, Radović, Magdalena, Mirković, M., Vukadinović, Aleksandar, Stanković, D., Janković, Drina, Vranješ-Đurić, Sanja, "DFT Analysis of Hyperfine Couplings in d and f metal complexes with Tetrahydro Borate Ligands" in Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade (2023):35-36, https://hdl.handle.net/21.15107/rcub_vinar_11632 .