Search results for "Chemical shift"
showing 10 items of 205 documents
13C NMR spectroscopy of four tertiary methyl norbornenols and norbornanols
1975
Carbon chemical shifts and direct 13C1H coupling constants of 2-endo-methyl-5-norbornen-2-exo-ol, 2-exo-methyl-5-norbornen-2-endo-ol, 2-endo-methylnorbornan-2-exo-ol and 2-exo-methylnorbornan-2-endo-ol have been measured from single samples using a dual probe pulse Fourier transform method.
1H NMR and IR spectra of methyl dichloropropanoates and butanoates
1981
Abstract Methyl dichloropropanoates and butanoates were synthesized and their 1H NMR and IR spectra were studied. Comparisons were made with the spectral characteristics of corresponding monochlorocompounds. Special attention was given to the elucidation of the characteristic spectral features associated with particular chlorine substitution patterns. The 1H NMR of erythro and threo methyl 2,3-dichlorobutanoates were analyzed using a computer program MAOCON, a modified LAOCOON 3 program. In the spectrum of the threo form the order of the chemical shifts of protons on asymmetric carbons seems to be opposite to that reported in earlier literature. Also vicinal coupling constants J23 were foun…
13C NMR study of some polychloro-isobutane and -isobutene compounds
1984
The 13C chemical shifts and the carbon–proton coupling constants have been determined for some chlorinated isobutane and isobutene compounds. The one-bond coupling constants in isobutane derivatives showed a regular increase with an increasing number of γ-chlorine substituents. The three-bond coupling constant of the methyl carbon decreased from 4.2 to 2.0 Hz as the number of chlorine substituents in the γ-position increased. In the isobutene compounds, the vicinal coupling of C-1 was larger to protons in a group that is trans with respect to a chlorine substituent on C-1 than to those in the corresponding group cis to the chlorine. The vicinal coupling constants between atoms in geminal gr…
13C nuclear magnetic resonance study of some phosphinolipids: Assignments and conformational studies
1989
13C chemical shifts and 31P, 13C spin-spin coupling constants are reported for six model phosphinates and eight synthetic phosphinolipids. The complex spectra of the synthetic phosphinolipids could be assigned from increments and couplings derived from the model compounds. Based on these investigations the 3J(PC) couplings of 7–15 Hz indicate a preferential trans orientation of the respective head-group carbon relative to the phosphorus. This behaviour is similar to that of natural phosphatidylcholine lipids.
17O NMR and molecular mechanical studies of arylmethylenemalonaldehydes
1990
The 17O NMR spectra of six different arylmethylenemalonaldehydes were measured for various solvents and temperatures. The 17O NMR chemical shifts and line widths of the carbonyl oxygens of the malonaldehyde fragment show a clear variation in the series of monoaryl compounds studied. The differences between the 17O NMR chemical shifts of the formyl oxygens correlate well with two conformationally dependent 1H–1H and 1H–13C coupling constants for the same compounds. Molecular mechanical calculations were also performed in order to relate the present data with the conformational preferences of the malonaldehyde fragment of the arylmethylenemalonaldehydes.
Synthesis, spectroscopic and conformational analysis of 1,4-dihydroisonicotinic acid derivatives
2014
Abstract Structural and conformational properties of 1,4-dihydroisonicotinic acid derivatives, characterized by ester, ketone or cyano functions at positions 3 and 5 in solid and liquid states have been investigated by X-ray analysis and nuclear magnetic resonance and supported by quantum chemical calculations. The dihydropyridine ring in each of the compounds exists in flattened boat-type conformation. The observed ring distortions around the C(4) and N(1) atoms are interrelated. The substituent at N(1) has great influence on nitrogen atom pyramidality. The 1H, 13C and 15N NMR chemical shifts and coupling constants are discussed in terms of their relationship to structural features such as…
Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.
2006
The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level i…
Synthesis of 8,9-dihydrodipyrazolo[3,4-b:4′,3′-f][1,5]diazocin-10(1H)-one. A new ring system
1995
8,9-Dihydrodipyrazolo[3,4-b:4′,3′-f][1,5]diazocin-10(1H)-ones 7 were prepared by cyclization of 1-ethyl-N,3-dimethyl-4-acetamido-N-(1-R1-3-R2-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamides 6 by a Bischler-Napieralski cyclization. A complete assignment of the chemical shifts to the carbon atoms of compound 7 was performed by different nmr experiments, such as DEPT and XHDEPT for onebond CH correlations and COLOC experiments for long-range C-H correlations.
ChemInform Abstract: Synthesis of 8,9-Dihydrodipyrazolo(3,4-b:4′,3′-f) (1,5)diazocin-10(1H)- one. A New Ring System.
2010
8,9-Dihydrodipyrazolo[3,4-b:4′,3′-f][1,5]diazocin-10(1H)-ones 7 were prepared by cyclization of 1-ethyl-N,3-dimethyl-4-acetamido-N-(1-R1-3-R2-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamides 6 by a Bischler-Napieralski cyclization. A complete assignment of the chemical shifts to the carbon atoms of compound 7 was performed by different nmr experiments, such as DEPT and XHDEPT for onebond CH correlations and COLOC experiments for long-range C-H correlations.