Solvent Effect Correlations for Acetone: IR versus NMR Data for the Carbonyl Group

1989 ◽  
Vol 43 (6) ◽  
pp. 1049-1053 ◽  
Author(s):  
R. A. Nyquist ◽  
C. L. Putzig ◽  
D. L. Hasha
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shift ◽  
Solvent Effect ◽  
Linear Relationship ◽  
Carbonyl Group ◽  
Mixed Solvent ◽  
Nmr Data ◽  
Chemical Shift Data ◽  
The Relationship ◽  
Shift Data

A linear relationship is found to exist between the carbonyl stretching frequency ( vC=O) and the carbon-13 chemical shift data [δ(13C=O)] for the carbonyl group of 0.345 mole % acetone in a mixed solvent solution ranging from 1.5 to 70.8 mole % CHCl3/CCl4. The correlation shows that as vC=O decreases in frequency δ(13C=O) increases in frequency as the concentration of CHCl3 increases in the acetone/CHCl3/CCl4 solutions. However, the relationship between vC=O and the mole % CHCl3/CCl4 and between δ(13C=O) and the mole % CHCl3/CCl4 is not linear over the concentration range studied. Both hydrogen bonding and bulk dielectric effects most likely contribute to the change in both the IR and NMR data with change in the CHCl3/CCl4 ratio.

17O nuclear magnetic resonance spectroscopic study of substituted phthalic anhydrides and phthalides

1987 ◽  
Vol 65 (6) ◽  
pp. 1214-1217 ◽  
Author(s):  
David W. Boykin ◽  
Alfons L. Baumstark ◽  
Margaret M. Kayser ◽  
Chantal M. Soucy
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Carbonyl Groups ◽  
Chemical Shift Data ◽  
The Relationship ◽  
Electronic Character ◽  
Shift Data ◽  
Phthalic Anhydrides

17O chemical shift data (natural abundance) for 3-substituted phthalic anhydrides and 4- and 7-substituted phthalides in acetonitrile at 75 °C are reported. Steric interactions of substituents ortho to the carbonyl groups result in deshielding effects (9–22 ppm) relative to parent compounds regardless of the electronic character of the substituents. Factors contributing to the deshielding effects are discussed. The relationship between 17O chemical shifts and regiochemistry of the phthalic anhydrides is discussed.

Chemical‐Shift Data for Water and Aqueous Solutions

1966 ◽  
Vol 45 (9) ◽  
pp. 3296-3298 ◽  
Author(s):  
Heinrich H. Rüterjans ◽  
Harold A. Scheraga
Keyword(s):  
Chemical Shift ◽  
Aqueous Solutions ◽  
Chemical Shift Data ◽  
Shift Data

scholarly journals Bayesian inference of protein structure from chemical shift data

PeerJ ◽  
2015 ◽  
Vol 3 ◽  
pp. e861 ◽  
Author(s):  
Lars A. Bratholm ◽  
Anders S. Christensen ◽  
Thomas Hamelryck ◽  
Jan H. Jensen
Keyword(s):  
Protein Structure ◽  
Bayesian Inference ◽  
Chemical Shift ◽  
Chemical Shift Data ◽  
Shift Data

Complex fluoroanions in solution. XI. Complexes of silicon, germanium, and titanium tetrafluorides with simple anions

1980 ◽  
Vol 58 (14) ◽  
pp. 1407-1411 ◽  
Author(s):  
S. Brownstein
Keyword(s):  
Magnetic Resonance ◽  
Chemical Shift ◽  
Silicon Germanium ◽  
Chemical Shift Data ◽  
Shift Data

A fluorine-bridged silicon fluoroanion and many hexa-co-ordinate germanium and titanium fluoroanions have been identified in solution via fluorine magnetic resonance. A generalized shceme is used to correlate all fluorine chemical shift data for hexa-coordinate fluorine containing species.

The chemistry of pyrrolic compounds. LV. 13C chemical shift data for the isomeric protoporphyrins

1984 ◽  
Vol 37 (2) ◽  
pp. 335 ◽  
Author(s):  
RJ Abraham ◽  
PS Clezy ◽  
Lv Thuc
Keyword(s):  
Chemical Shift ◽  
Side Chain ◽  
Methine Carbon ◽  
Chemical Shift Data ◽  
13C Chemical Shift ◽  
Derivatives Of ◽  
Shift Data

The 13C n.m.r, spectra of the 15 isomeric protoporphyrin dimethyl esters have been determined. Measurements were made on the zinc chelate derivatives of the porphyrins in the presence of pyrrolidine and assignments are given for the side chain and methine carbon atoms.

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