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H-1 chemical shifts in NMR. Part 24 - proton chemical shifts in some gem-difunctional compounds: 3-endo- and 3-exo-substituted norbornanones
(John Wiley & Sons LtdChichesterInglaterra, 2006)
Absolute value of the nuclear magnetic shielding of silicon and germanium atoms in Si/Ge(CH3)4
(Elsevier Science, 2015-08)
The reference value of NMR magnetic shieldings, σref(X), of a nucleus X is of highest importance when theoretical analysis of chemical shifts are envisaged. For light atoms the absolute scale can be obtained using an old ...
“Ask Ernö”: a self‑learning tool for assignment and prediction of nuclear magnetic resonance spectra
Background: We present “Ask Ernö”, a self-learning system for the automatic analysis of NMR spectra, consisting of
integrated chemical shift assignment and prediction tools. The output of the automatic assignment ...
F-19 chemical shifts, coupling constants and conformational preferences in monosubstituted perfluoroparacyclophanes
(Wiley-blackwellMaldenEUA, 2011)
NMR chemical shielding and spin-spin coupling constants of liquid NHȝ: a systematic investigation using the sequential QM/MM method
(American Chemical Society, 2009-09)
The NMR spin coupling parameters, ¹J(N,H) and ²J(H,H), and the chemical shielding, σ(15N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate ...
The Sulfur Shift: An Activation Mechanism for Periplasmic Nitrate Reductase and Formate Dehydrogenase
(American Chemical Society, 2013-09)
A structural rearrangement known as sulfur shift occurs in some Mo-containing enzymes of the DMSO reductase family. This mechanism is characterized by the displacement of a coordinating cysteine thiol (or SeCys in Fdh) ...