1 H NMR chemical shifts and proton–proton coupling constants for some 3‐substituted 2‐methylpropenes [YCH 2 C(Me)CH 2 , Y=H, Cl, Br, I, OH, OMe, OEt, SH, SMe, SEt, NMe 2 and NEt 2 ] are reported. Resonances of the olefinic protons were assigned through lanthanide‐induc...
NMR spin–spin JC–H coupling constants have been calculated for the α-alkylidene C–H bond in several high oxidation state d0 transition metal-alkylidene complexes (M = Re, Mo, Ta). The DFT(B3PW91) calculations have been carried out using the GIAO method for the isolated molecules, with...
(d,p), and NBO methods] of six-membered cyclohexane 1 and carbonyl-, thiocarbonyl-, or methylidene-containing derivatives 2−27 afforded precise structural (in particular, C−H bond distances) and spectroscopic (specifically, one-bond 1JC-H NMR coupling constants) data that show the ...
A new heteronuclear NMR pulse sequence for the measurement of nJ(C,H) coupling constants, the alpha/beta selective HC(C)H-TOCSY, is described. It is shown that the S3E element (Meissner et al., 1997a,b) can be used to obtain spin state selective coherence transfer in molecules, in whi...
: spin–spin coupling constants, thioanisole derivatives; H NMR, thioanisole derivatives; conformations, thioanisole derivatives; conformations, torsional motion of SCHgroup. 展开 关键词: fetus sheep glucocorticoids placental perfusion DOI: 10.1088/0954-3899/16/1/005 被引量: 44 ...
This document is part of Part 3 of Subvolume H 'Chemical Shifts and Coupling Constants for Phosphorus-31' of Landolt-Brnstein III/40 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'. It contains Phosphorus-31 NMR data (chemical shift, coupling constant), structural diagram, and...
Magnetic coupling constants J for the complete structures of heterobinuclear cmpounds GdCu(OTf)_3(bdmap)_2-(H_2O)centre dot THF(1,Gd~(III)Cu~(II)), [Gd(C_4H_7ON)_4(H_2O)_3][Fe(CN)_6]centre dot 2H_2O (2,Gd~(III)Fe~(III)), and [Gd(C_4H_7ON)_4(H_2O)_3]-[...
Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contact...
This document is part of Part 2 of Subvolume H 'Chemical Shifts and Coupling Constants for Phosphorus-31' of Landolt-Brnstein III/40 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.It contains Phosphorus-31 NMR data (chemical shift, coupling constant), structural diagram, and ...
This document is part of Part 3 of Subvolume H 'Chemical Shifts and Coupling Constants for Phosphorus-31' of Landolt-Brnstein III/40 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.It contains Phosphorus-31 NMR data (chemical shift, coupling constant), structural diagram, and ...