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Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes
- Source :
- Inorganic chemistry. 57(15)
- Publication Year :
- 2018
-
Abstract
- The links between the molecular structure and nuclear magnetic resonance (NMR) parameters of paramagnetic transition-metal complexes are still relatively unexplored. This applies particularly to the contact term of the hyperfine contribution to the NMR chemical shift. We report combining experimental NMR with relativistic density functional theory (DFT) to study a series of Ru(III) complexes with 2-substituted β-diketones. A series of complexes with systematically varied substituents was synthesized and analyzed using 1H and 13C NMR spectroscopy. The NMR spectra recorded at several temperatures were used to construct Curie plots and estimate the temperature-independent (orbital) and temperature-dependent (hyperfine) contributions to the NMR shift. Relativistic DFT calculations of electron paramagnetic resonance and NMR parameters were performed to interpret the experimental observations. The effects of individual factors such as basis set, density functional, exact-exchange admixture, and relativity are a...
- Subjects :
- Fermi contact interaction
010304 chemical physics
Chemistry
Chemical shift
010402 general chemistry
01 natural sciences
0104 chemical sciences
law.invention
Inorganic Chemistry
NMR spectra database
Paramagnetism
law
0103 physical sciences
Molecule
Physical chemistry
Condensed Matter::Strongly Correlated Electrons
Density functional theory
Physical and Theoretical Chemistry
Electron paramagnetic resonance
Hyperfine structure
Subjects
Details
- ISSN :
- 1520510X
- Volume :
- 57
- Issue :
- 15
- Database :
- OpenAIRE
- Journal :
- Inorganic chemistry
- Accession number :
- edsair.doi.dedup.....d5e05f66eba758037dcd5d4e37b9d822