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.
Keywords:
coordination chemistry / mononuclear complexes / binuclear coomplexes / transition metal complexes / DFT / Ligand Field Theory / Energy Decomposition Analysis / electronic structure / rational design
Source:
16th European Biologcal Inorganic Chemistry Conference - EuroBIC-16, 2022, OC39-
TY - 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 .
