Coordination preferences of Shiff base ligands with transition metals: DFT study
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Metapodaci
Prikaz svih podataka o dokumentuApstrakt
To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory (DFT) calculations accompanied by the Energy Decomposition Analysis and Ligand Field Theory. The results explain the different ways of ligand binding and how the electronic structure of the central metal ion and the spin state affect the coordination pattern. Our results pave the way for the rational design of transition-metal complexes.
Ključne reči:
coordination chemistry / mononuclear complexes / binuclear coomplexes / transition metal complexes / DFT / Ligand Field Theory / Energy Decomposition Analysis / electronic structure / rational designIzvor:
16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16, 2022, OC39-Izdavač:
- Society of Biological Inorganic Chemistry
Finansiranje / projekti:
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-7750288)
URI
https://eurobic16.sciencesconf.org/resource/page/id/23https://cer.ihtm.bg.ac.rs/handle/123456789/5175
Institucija/grupa
IHTMTY - CONF AU - Zlatar, Matija AU - Gruden, Maja PY - 2022 UR - https://eurobic16.sciencesconf.org/resource/page/id/23 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5175 AB - To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory (DFT) calculations accompanied by the Energy Decomposition Analysis and Ligand Field Theory. The results explain the different ways of ligand binding and how the electronic structure of the central metal ion and the spin state affect the coordination pattern. Our results pave the way for the rational design of transition-metal complexes. PB - Society of Biological Inorganic Chemistry C3 - 16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16 T1 - Coordination preferences of Shiff base ligands with transition metals: DFT study SP - OC39 UR - https://hdl.handle.net/21.15107/rcub_cer_5175 ER -
@conference{ author = "Zlatar, Matija and Gruden, Maja", year = "2022", abstract = "To rationalize coordination preferences of the ligands to form mono- or binuclear complexes and coordinate differently, together with the electronic structure of transition metal ions, we performed Density Functional Theory (DFT) calculations accompanied by the Energy Decomposition Analysis and Ligand Field Theory. The results explain the different ways of ligand binding and how the electronic structure of the central metal ion and the spin state affect the coordination pattern. Our results pave the way for the rational design of transition-metal complexes.", publisher = "Society of Biological Inorganic Chemistry", journal = "16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16", title = "Coordination preferences of Shiff base ligands with transition metals: DFT study", pages = "OC39", url = "https://hdl.handle.net/21.15107/rcub_cer_5175" }
Zlatar, M.,& Gruden, M.. (2022). Coordination preferences of Shiff base ligands with transition metals: DFT study. in 16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16 Society of Biological Inorganic Chemistry., OC39. https://hdl.handle.net/21.15107/rcub_cer_5175
Zlatar M, Gruden M. Coordination preferences of Shiff base ligands with transition metals: DFT study. in 16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16. 2022;:OC39. https://hdl.handle.net/21.15107/rcub_cer_5175 .
Zlatar, Matija, Gruden, Maja, "Coordination preferences of Shiff base ligands with transition metals: DFT study" in 16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16 (2022):OC39, https://hdl.handle.net/21.15107/rcub_cer_5175 .