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 …

Halogen bonding in solution: NMR spectroscopic approaches

D von der Heiden, A Vanderkooy, M Erdelyi - Coordination Chemistry …, 2020 - Elsevier
A halogen bond is a non-covalent interaction between an electron deficient halogen atom
and a nucleophilic region of a molecule [1]. The halogen bearing molecule is referred to as …

Computational 1H NMR: Part 1. Theoretical background

LB Krivdin - Magnetic Resonance in Chemistry, 2019 - Wiley Online Library
This is the first one of the three closely interrelated reviews to be published in Magnetic
Resonance in Chemistry dealing with accordingly theoretical background, chemical …

Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy

DC Sergentu, GT Kent, SL Staun, X Yu, H Cho… - Inorganic …, 2020 - ACS Publications
The solid-state 15N NMR powder spectra of the thorium nitride complex,[K (18-crown-
6)(THF) 2][(R2N) 3Th (μ-15N) Th (NR2) 3]([K][1-15 N], R= SiMe3), and the thorium amide …

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 …

Electronic Structure Studies and Photophysics of Luminescent Th (IV) Anilido and Imido Complexes

E Lapsheva, Q Yang, T Cheisson, P Pandey… - Inorganic …, 2023 - ACS Publications
A series of thorium anilide compounds [ThNHArR (TriNOx)](R= para-OCH3 (1-ArOMe), para-
H (1-ArH), para-Cl (1-ArCl), para-CF3 (1-Ar4-CF3), TriNOx3−= tris (2-tert …

Elucidating the Electronic Nature of Rh‐based Paddlewheel Catalysts from 103Rh NMR Chemical Shifts: Insights from Quantum Mechanical Calculations

X Gui, D Sorbelli, FP Caló, M Leutzsch… - … A European Journal, 2024 - Wiley Online Library
The tremendous importance of dirhodium paddlewheel complexes for asymmetric catalysis
is largely the result of an empirical optimization of the chiral ligand sphere about the …

Solution behavior of beryllium halides in dimethylformamide

M Müller, MR Buchner - Inorganic Chemistry, 2019 - ACS Publications
The reactivity of beryllium compounds in N, N-dimethylformamide (DMF) is fairly uncharted.
However, as a versatile O-donor solvent, DMF enables reaction conditions that are …

Ligand exchange at tetra-coordinated beryllium centres

MR Buchner, D Ćoćić, SI Ivlev, N Spang, M Müller… - Dalton …, 2023 - pubs.rsc.org
Mono and dinuclear phosphine complexes of beryllium halides [(PMe3) 2BeX2],[(PMe3)
BeX2] 2 and [(PCy3) BeX2] 2 (X= Cl, Br, I) were synthesised and characterised via NMR and …

The inductive effect does not explain electron density in haloacetates: are our textbooks wrong?

EC Johnson, KP Gregory, H Robertson, IJ Gresham… - Chemical …, 2025 - pubs.rsc.org
The inductive effect is a central concept in chemistry and is often exemplified by the pKa
values of acetic acid derivatives. The reduction in pKa is canonically attributed to the …