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...
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...
(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 ...
The 1H NMR (Table 1) spectrum of 1 showed resonances for a monosubstituted paJp n=rhode t 1noD0yn.lE3sg,P(r6Tδo.H1u( pHT4.az9(bδ)5,lH,ea 17n2H.d)4,3os,tef,2v1JeH =nr,e m7 dv.,e2eaJ tH l=heyzd 8 la.3s2ni5 ndHgcz4ale;.r8tb7s8...
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]-[...
Analysis of the NMR Spin-Spin Coupling Mechanism Across a H-Bond: Nature of the H-Bond in Proteins. The NMR spin-spin coupling constants (SSCCs) across the H-bond in proteins are sensitive to the electronic structure of the H-bonded system, i.e., the N-H... Tuttle,Grafenstein,Kraka...
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...
All coupling constants (J values) were reported in Hertz (Hz). Data for 1H NMR spectra are reported as follows: chemical shift (p.p.m., referenced to TMS; s ¼ singlet, d ¼ doublet, t ¼ triplet, q ¼ quartet, dd ¼ doublet of doublets, dt ¼ doublet of triplets, ...
The molecular formula was estimated to be C21H18O5 by Table 2 13C NMR data (150 MHz) for elmenols C-F (1–4) and H (6) Position 1a 2a 3b 4b 6b 1 3 3a 4 5 6 7 7a 1′ 1′a 2′ 3′ 4′ 4′a 5′ 5′a 6′ 7′ 8′ 8′a 1-OCH3 7-OCH3 3′-CH3 7′-CH3 ...