Lanthanide-induced Chemical Shifts in Proton NMR Spectra of 5,5-Dimethyl-2-oxo-1,3,2-dioxaphosphorinanes.

Proton NMR chemical shifts and coupling constants for brain metabolites.

Proton NMR chemical shift and J-coupling values are presented for 35 metabolites that can be detected by in vivo or in vitro NMR studies of mammalian brain. Measurements were obtained using high-field NMR spectra of metabolites in solution, under conditions typical for normal physiological temperature and pH. This information is presented with an accuracy that is suitable for computer simulatio...

1H chemical shifts in NMR: Part 23, the effect of dimethyl sulphoxide versus chloroform solvent on 1H chemical shifts.

The 1H chemical shifts of 124 compounds containing a variety of functional groups have been recorded in CDCl3 and DMSO-d6 (henceforth DMSO) solvents. The 1H solvent shift Delta delta = delta(DMSO) - delta(CDCl3) varies from -0.3 to +4.6 ppm. This solvent shift can be accurately predicted (rms error 0.05 ppm) using the charge model of alpha, beta, gamma and long-range contributions. The labile p...

H Chemical Shifts in NMR

Proton chemical shifts in NMR: Part 17.† Chemical shifts in alkenes and anisotropic and steric effects of the double bond

The 1H NMR spectra of a number of alkenes of known geometry were recorded in CDCl3 solution and assigned, namely ethylene, propene, 4-methylcyclohexene, 1,4-dimethylcyclohexene, methylene cyclohexane (in CFCl3 –CD2Cl2 at 153 K), 5-methylene-2-norbornene, camphene, bicyclopentadiene, styrene and 9-vinylanthracene. These results together with literature data for other alkenes, i.e. 1,3and 1,4-cyc...

A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes

The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...