Search results for "SHIFT"
showing 10 items of 1226 documents
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…
Simulation and laboratory experimental tests of a line to shield medium voltage power line communication system
2011
A complete model of a power-line communication (PLC) system on a medium-voltage (MV) network in the case of a line-shield configuration is presented in this paper. An MV cable model in a line-shield configuration is considered together with the power transformers, the signal coupling networks, and the receiving and transmitting line coupling interface of a ST7540 FSK power-line transceiver. Simulations of the complete model of the system under consideration have been carried out for different line lengths, with and without power transformers and derivation branches. The model is validated by experimental tests performed in the laboratory. The measured results confirm the reliability of the …
Approximate Closed-Form Solutions for the Shift Mechanics of Rubber Belt Variators
2009
The mechanical behavior of V-belt variators during the speed ratio shift is different from the steady operation as a gross radial motion of the belt is superimposed to the circumferential motion. The theoretical analysis involves equilibrium equations similar to the steady case, but requires a re-formulation of the mass conservation condition making use of the Reynolds transport theorem. The mathematical model of the belt-pulley coupling implies the repeated numerical solution of a strongly non-linear differential system. Nevertheless, an attentive observation of the numerical diagrams suggests simple and useful closed-form approximations for the four possible working modes of any pulley, o…
Crystal Field Excitations in CeAgl−xInx Compounds
1982
The substitution of the monovalent Ag for the trivalent In in LaAgl−xInx and CeAgl−xInx offers the possibility of influencing the conduction electron system in these compounds. The strong dependence of the spin susceptibility of La-systems on the In-concentration1 was interpreted by band calculations which suggest that the Fermi level is pushed into a region of a high 5d-eg-band density of states2. Furthermore, CeAgl−xInx is one of the rare 4f systems where a structural phase transition (from cubic to tetragonal) occurs prior to magnetic ordering. The ferromagnetic Curie temperature TC is roughly independent of x whereas the structural transition temperature Ts rises from 15 K for CeAg to a…
Monodisperse Dialkoxy-Substituted Oligo(phenyleneethenylene)s
2006
Individual but connected synthetic routes for the preparation of the all-E-configured 2,5-dipropoxy-substituted oligo(1,4-phenyleneethenylene)s 1a–g were developed. An increasing number of conjugated stilbene units from n = 1 to n = 11 led to a convergent bathochromic shift (Δλ = λ∞ − λ1 = 127 nm) in the UV/Vis absorption. An exponential function for the convergence of the absorption energies (wavelengths) in conjugated systems is proposed. By a simple extrapolation of this function the effective chain length may be determined.