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

Synthesis, X-ray structure determination, and formation of 3,4,5-trichloroguaiacol occurring in kraft pulp spent bleach liquors

1980 ◽  
Vol 58 (8) ◽  
pp. 815-822 ◽  
Author(s):  
K. Lindström ◽  
F. Österberg
Keyword(s):  
Reaction Mechanism ◽  
Melting Point ◽  
Structure Determination ◽  
Kraft Pulp ◽  
Chemical Shifts ◽  
X Ray ◽  
Nmr Chemical Shifts ◽  
Chemical Pulp ◽  
C Nmr

3,4,5-Trichloroguaiacol, which is formed during bleaching of chemical pulp and shown to bioaccumulate in fish, has been synthesized. The structure of the compound has been determined by means of X-ray analysis. The values of the 13C nmr chemical shifts and melting point differ from those previously reported. A reaction mechanism is suggested for the formation of 3,4,5- and 4,5,6-trichloroguaiacol.

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

Synthesis, X-ray crystal structure, and solid-state 13C NMR study of tris(9-crown-3)triphenylene

2001 ◽  
Vol 79 (2) ◽  
pp. 195-200 ◽  
Author(s):  
Gerald W Buchanan ◽  
Majid F Rastegar ◽  
Glenn PA Yap
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Crown Ether ◽  
Chemical Shifts ◽  
Aromatic Rings ◽  
X Ray ◽  
Nmr Study ◽  
Group A ◽  
C Nmr ◽  
Solid State 13C Nmr

Benzo-9-crown-3 ether trimerizes in the presence of FeCl3 and aqueous H2SO4 to produce tris(9-crown-3)triphenylene in 25.4% yield. This compound crystallizes in the monoclinic P21/c space group: a = 13.759(2) Å, b = 13.318(2) Å, c = 13.399(2) Å, β = 96.883(2)°, with Z = 4. The three 9-crown-3 ether units of the trimer possess different geometries and there is substantial deviation from coplanarity in the three aromatic rings. 13C NMR chemical shifts in the solid state are consistent with this lack of symmetry and are discussed in terms of the X-ray crystal-structure data.Key words: crown ether, trimerization, stereochemistry.

DFT-calculated structures based on 1H NMR chemical shifts in solution vs. structures solved by single-crystal X-ray and crystalline-sponge methods: Assessing specific sources of discrepancies

Tetrahedron ◽  
2018 ◽  
Vol 74 (36) ◽  
pp. 4728-4737 ◽  
Author(s):  
Michael G. Siskos ◽  
M. Iqbal Choudhary ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Single Crystal ◽  
1H Nmr ◽  
Chemical Shifts ◽  
X Ray ◽  
Nmr Chemical Shifts

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

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.

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