Computational protocols for calculating 13C NMR chemical shifts
LB Krivdin - Progress in nuclear magnetic resonance spectroscopy, 2019 - Elsevier
The most recent results dealing with the computation of 13 C NMR chemical shifts in
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …
Relativistic effects from heavy main group p-elements on the NMR chemical shifts of light atoms: From pioneering studies to recent advances
IL Rusakova, YY Rusakov - Magnetochemistry, 2023 - mdpi.com
This review represents a compendium of computational studies of relativistic effects on the
NMR chemical shifts of light nuclei caused by the presence of heavy main group p-block …
NMR chemical shifts of light nuclei caused by the presence of heavy main group p-block …
[HTML][HTML] Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling
YJ Franzke, C Holzer - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …
density functional framework, supporting meta-generalized gradient approximations such as …
ReSpect: Relativistic spectroscopy DFT program package
With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …
and theoretical community requires computationally efficient approaches capable of …
Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional TheoryThe Advantage of Long-Range Corrected …
MA Iron - Journal of Chemical Theory and Computation, 2017 - ACS Publications
The various factors influencing the accuracy of 13C NMR calculations using density
functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and …
functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and …
Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron …
The chain-of-spheres method (COS) for approximating two-electron integrals is applied to
Hartree–Fock and density functional theory calculations of nuclear magnetic resonance …
Hartree–Fock and density functional theory calculations of nuclear magnetic resonance …
NO/H2S “Crosstalk” Reactions. The Role of Thionitrites (SNO–) and Perthionitrites (SSNO–)
JP Marcolongo, MF Venancio, WR Rocha… - Inorganic …, 2019 - ACS Publications
The redox chemistry of H2S with NO and other oxidants containing the NO group is
discussed on a mechanistic basis because of the expanding interest in their biological …
discussed on a mechanistic basis because of the expanding interest in their biological …
Relativistic spin–orbit heavy atom on the light atom NMR chemical shifts: general trends across the periodic table explained
The importance of relativistic effects on the NMR parameters in heavy-atom (HA)
compounds, particularly the SO-HALA (Spin–Orbit Heavy Atom on the Light Atom) effect on …
compounds, particularly the SO-HALA (Spin–Orbit Heavy Atom on the Light Atom) effect on …
Linking the character of the metal–ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin–orbit coupling
Relativistic effects significantly affect various spectroscopic properties of compounds
containing heavy elements. Particularly in Nuclear Magnetic Resonance (NMR) …
containing heavy elements. Particularly in Nuclear Magnetic Resonance (NMR) …
Interpreting the paramagnetic NMR spectra of potential Ru (III) metallodrugs: Synergy between experiment and relativistic DFT calculations
J Novotný, M Sojka, S Komorovsky… - Journal of the …, 2016 - ACS Publications
Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs.
The central ruthenium atom can be in the oxidation state+ 2 (eg, RAPTA, RAED) or+ 3 (eg …
The central ruthenium atom can be in the oxidation state+ 2 (eg, RAPTA, RAED) or+ 3 (eg …