Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table
J Vı́cha, J Novotny, S Komorovsky, M Straka… - Chemical …, 2020 - ACS Publications
Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …
influence of the chemical environment on the nuclei being probed. Relativistic effects …
Carbon-13 NMR chemical shift: a descriptor for electronic structure and reactivity of organometallic compounds
Conspectus Metal-bonded carbon atoms in metal–alkyl, metal–carbene/alkylidene, and
metal–carbyne/alkylidyne species often show significantly more deshielded isotropic …
metal–carbyne/alkylidyne species often show significantly more deshielded isotropic …
Relativistic effects on the chemical bonding properties of the heavier elements and their compounds
It is now well established that the relativistic effects strongly influence the properties of the
heavier elements, specially the heavier elements of d-and f-block and also the heavier main …
heavier elements, specially the heavier elements of d-and f-block and also the heavier main …
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 …
Molecular and silica-supported molybdenum alkyne metathesis catalysts: Influence of electronics and dynamics on activity revealed by kinetics, solid-state NMR, and …
Molybdenum-based molecular alkylidyne complexes of the type [MesC Mo {OC (CH3) 3–x
(CF3) x} 3](MoF 0, x= 0; MoF 3, x= 1; MoF 6, x= 2; MoF 9, x= 3; Mes= 2, 4, 6-trimethylphenyl) …
(CF3) x} 3](MoF 0, x= 0; MoF 3, x= 1; MoF 6, x= 2; MoF 9, x= 3; Mes= 2, 4, 6-trimethylphenyl) …
Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts
The nucleophilic carbon of d0 Schrock alkylidene metathesis catalysts,[M]= CHR, display
surprisingly low downfield chemical shift (δiso) and large chemical shift anisotropy. State-of …
surprisingly low downfield chemical shift (δiso) and large chemical shift anisotropy. State-of …
Quantum chemical approaches to the calculation of NMR parameters: From fundamentals to recent advances
IL Rusakova - Magnetochemistry, 2022 - mdpi.com
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …
and chemical shifts are always in progress. They never stay the same due to permanently …
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 …
and a nucleophilic region of a molecule [1]. The halogen bearing molecule is referred to as …
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 method for calculating the …
square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the …
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 …