Pentagonal-bipyramid geometry and cadmium-113 NMR chemical shifts: crystal structures and solution and solid-state cadmium-113 NMR of bis(.mu.-o-hydroxybenzoato)bis(o-hydroxybenzoato)tetraaquodicadmium(II) and tris(pyridine)bis(o-hydroxybenzoato)cadmium(II)

1983 ◽  
Vol 22 (19) ◽  
pp. 2717-2723 ◽  
Author(s):  
N. G. Charles ◽  
E. A. H. Griffith ◽  
P. F. Rodesiler ◽  
E. L. Amma
Keyword(s):  
Solid State ◽  
Crystal Structures ◽  
Chemical Shifts ◽  
Pentagonal Bipyramid ◽  
Nmr Chemical Shifts

Structural Study of Acidic Phospholipid−Basic Homopolypeptide Complexes by31P and13C Solid-State NMR Chemical Shifts

1998 ◽  
Vol 102 (17) ◽  
pp. 3073-3076 ◽  
Author(s):  
Daisuke Sato ◽  
Naoki Asakawa ◽  
Minoru Sakurai ◽  
Yoshio Inoue
Keyword(s):  
Solid State ◽  
Structural Study ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Acidic Phospholipid

Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state 17O NMR, crystallographic, and computational study

2015 ◽  
Vol 93 (4) ◽  
pp. 451-458 ◽  
Author(s):  
Xianqi Kong ◽  
Aaron Tang ◽  
Ruiyao Wang ◽  
Eric Ye ◽  
Victor Terskikh ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Crystal Structures ◽  
Computational Study ◽  
Chemical Shifts ◽  
Amide Bond ◽  
Chemical Shift Tensors ◽  
Amide Bonds ◽  
Bond Rotation ◽  
Quadrupole Coupling

We report synthesis of 17O-labeling and solid-state 17O NMR measurements of three N-acyl imidazoles of the type R-C(17O)-Im: R = p-methoxycinnamoyl (MCA-Im), R = 4-(dimethylamino)benzoyl (DAB-Im), and R = 2,4,6-trimethylbenzoyl (TMB-Im). Solid-state 17O NMR experiments allowed us to determine for the first time the 17O quadrupole coupling and chemical shift tensors in this class of organic compounds. We also determined the crystal structures of these compounds using single-crystal X-ray diffraction. The crystal structures show that, while the C(O)–N amide bond in DAB-Im exhibits a small twist, those in MCA-Im and TMB-Im are essentially planar. We found that, in these N-acyl imidazoles, the 17O quadrupole coupling and chemical shift tensors depend critically on the torsion angle between the conjugated acyl group and the C(O)–N amide plane. The computational results from a plane-wave DFT approach, which takes into consideration the entire crystal lattice, are in excellent agreement with the experimental solid-state 17O NMR results. Quantum chemical computations also show that the dependence of 17O NMR parameters on the Ar–C(O) bond rotation is very similar to that previously observed for the C(O)–N bond rotation in twisted amides. We conclude that one should be cautious in linking the observed NMR chemical shifts only to the twist of the C(O)–N amide bond.

scholarly journals Inside Cover: Natural Abundance 15 N and 13 C Solid-State NMR Chemical Shifts: High Sensitivity Probes of the Halogen Bond Geometry (Chem. Eur. J. 47/2016)

2016 ◽  
Vol 22 (47) ◽  
pp. 16694-16694 ◽  
Author(s):  
Paolo Cerreia Vioglio ◽  
Luca Catalano ◽  
Vera Vasylyeva ◽  
Carlo Nervi ◽  
Michele R. Chierotti ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Halogen Bond ◽  
Chemical Shifts ◽  
High Sensitivity ◽  
Natural Abundance ◽  
Nmr Chemical Shifts

Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods

2011 ◽  
Vol 116 (1) ◽  
pp. 680-688 ◽  
Author(s):  
Martin Dračínský ◽  
Miloš Buděšínský ◽  
Beata Warżajtis ◽  
Urszula Rychlewska
Keyword(s):  
Solid State ◽  
Chemical Shifts ◽  
Sesquiterpene Lactones ◽  
Theoretical Methods ◽  
X Ray ◽  
Nmr Chemical Shifts

Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

2010 ◽  
Vol 132 (17) ◽  
pp. 5993-6000 ◽  
Author(s):  
Itzam De Gortari ◽  
Guillem Portella ◽  
Xavier Salvatella ◽  
Vikram S. Bajaj ◽  
Patrick C. A. van der Wel ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shifts ◽  
Time Averaging ◽  
Nmr Chemical Shifts

Correlation between carbon-13 NMR chemical shifts and conformation of polymers. 4. Solid-state spectra of poly(3-methyl-1-pentene)

1984 ◽  
Vol 17 (3) ◽  
pp. 485-490 ◽  
Author(s):  
Dino R. Ferro ◽  
Massimo Ragazzi
Keyword(s):  
Solid State ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

Synthetic, Infrared, 1H and 13C NMR Spectral Studies on N-(2/3/4-Substituted Phenyl)-2,4-Disubstituted Benzenesulphonamides, 2,4-(CH3)2/2-CH3-4-Cl/2,4-Cl2C6H3SO2NH(i-XC6H4) (i-X = H, 2-CH3, 3-CH3, 4-CH3, 2-Cl, 3-Cl, 4-Cl, 4-F, 4-Br)

2006 ◽  
Vol 61 (10-11) ◽  
pp. 600-606
Author(s):  
Savitha M. Basappa ◽  
Basavalinganadoddy Thimme Gowda
Keyword(s):  
Solid State ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Spectral Studies ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
Benzene Rings ◽  
Stretching Vibrations ◽  
Absorption Frequencies ◽  
C Nmr

Twenty six N-(2/3/4-substituted phenyl)-2,4-disubstituted benzenesulphonamides of the general formulae 2,4-(CH3)2C6H3SO2NH(i-XC6H4), 2-CH3-4-ClC6H3SO2NH(i-XC6H4) and 2,4- Cl2C6H3SO2NH(i-XC6H4), where i-X = H, 2-CH3, 3-CH3, 4-CH3, 2-Cl, 3-Cl, 4-Cl, 4-F or 4-Br, have been prepared, characterized and their infrared spectra in the solid state and 1H and 13C NMR spectra in solution studied. The infrared N-H stretching vibrational frequencies vary in the range 3298 - 3233 cm−1. Asymmetric and symmetric SO stretching vibrations appear in the ranges 1373 - 1311 cm−1 and 1177 - 1140 cm−1, respectively, while C-S, S-N and C-N stretching absorptions vary in the ranges 840 - 812 cm−1, 972 - 908 cm−1 and 1295 - 1209 cm−1, respectively. The various 1H and 13C NMR chemical shifts are assigned to the protons and carbon atoms of the two benzene rings in line with those for similar compounds. The incremental shifts due to the groups in the parent compounds have been computed by comparing the chemical shifts of the protons or carbon atoms in these compounds with those of benzene or aniline, respectively. The computed incremental shifts and other data were used to calculate the 1H and 13C NMR chemical shifts of the substituted compounds in three different ways. The calculated chemical shifts by the three methods compared well with each other and with the observed chemical shifts. It is observed that there are no particular trends in the variation of either the infrared absorption frequencies or the chemical shifts with the nature or site of substitution.

Relations between 77Se NMR chemical shifts of (phenylseleno)benzenes and their molecular structures derived from nine X-ray crystal structures

2003 ◽  
Vol 1 (6) ◽  
pp. 1053-1060 ◽  
Author(s):  
Jette Oddershede ◽  
Lars Henriksen ◽  
Sine Larsen
Keyword(s):  
Crystal Structures ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
X Ray ◽  
Nmr Chemical Shifts
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