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Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
In this contribution, the relativistic DFT calculations are demonstrated to be a powerful tool for interpreting the spin -orbit corrections to 13C and 15N NMR chemical shifts in iridium, platinum, and gold complexes. Interp...
CF - Fyzikální chemie a teoretická chemie
- 2016 •
- O •
- Link
Rok uplatnění
O - Ostatní výsledky
Výsledek na webu
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT approach for calculating the structures was calibrated using a clust...
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Structure and NMR chemical shifts in Pt(IV) and Ir(III) complexes: Validation of DFT methods
Evaluation of DFT methods to calculate structure and NMR chemical shifts for heavy-transition-metal complexes with modified adenines was discussed. Particularly we focused on the role of density functionals and basis sets in geometr...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- O
Rok uplatnění
O - Ostatní výsledky
Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes
Temperature-dependent 1H and 13C NMR experiments are used to decompose the total experimental NMR chemical shifts to the orbital (temperature-independent) and paramagnetic (temperature-dependent) contributions using Curie plots (chemical shift as a f...
CF - Fyzikální chemie a teoretická chemie
- 2016 •
- O •
- Link
Rok uplatnění
O - Ostatní výsledky
Výsledek na webu
Experimental and Theoretical Evidence of Spin‐Orbit Heavy Atom on the Light Atom 1H NMR Chemical Shifts Induced through H⋅⋅⋅I− Hydrogen Bond
and by theoretical calculations. A comparison of the experimental chemical shifts with those calculated by a standard DFT methodology without the SO contribution to the chemical of the relativistic SO correction i...
Organic chemistry
- 2020 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Ab Initio Calculations in Chemistry after 28 Years
discussed: DFT, electron correlation, attainable accuracy and reliability of calculations, relativistic effects, QM/MM and combined QM and molecular dynamics calculations. calculations and their applicati...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Probing the 91Zr NMR parameters in the solid state by a combination of DFT calculations and experiments
The practical level of accuracy of the plane-waves (PW) DFT calculations of the 91Zr chemical shielding (CS) and electric field gradient (EFG) solid-state NMR described over wide ranges of benchmarking values by PW DFT ...
Analytical chemistry
- 2020 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic DFT Calculations, and Biological Effects
, and relativistic DFT calculations. The encapsulation process in cucurbit[7]uril unequivocally...
Chemical sciences
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Platinum-Modified Adenines: Unprecedented Protonation Behavior Revealed by NMR Spectroscopy and Relativistic Density-Functional Theory Calculations
) and the structural conclusions drawn from the NMR analysis are supported by relativistic density-functional theory (DFT) calculations....
CA - Anorganická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides vistic Effects: Quest for Pb(II) Hydrides
The role of relativistic effects on 1H NMR chemical shifts of Sn(II) and Pb(II) hydrides is investigated by using fully relativistic DFT calculations. The stability are dictated by sizable relativistic con...
CA - Anorganická chemie
- 2016 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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