ChemInform Abstract: An Analysis of the Substituent Effects on 13C and 17O NMR Chemical Shifts of Some 5-Substituted 2-Acetylthiophenes by Linear Free Energy Relationships.

ChemInform ◽  
2010 ◽  
Vol 24 (22) ◽  
pp. no-no
Author(s):  
D. SPINELLI ◽  
L. LAMARTINA ◽  
S. CHIMICHI ◽  
R. NOTO ◽  
G. CONSIGLIO
Keyword(s):  
Free Energy ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Linear Free Energy Relationships ◽  
17O Nmr ◽  
Nmr Chemical Shifts ◽  
Linear Free Energy ◽  
Energy Relationships

Substituent effects on the N.M.R. spectra of carboxylic acid derivatives. III. Correlation of 13C N.M.R. spectra of para substituted acetanilides and 4'-nitrophenyl 4-substituted benzoates with infrared carbonyl stretching frequencies, 1H N.M.R., rate and equilibrium data

1984 ◽  
Vol 37 (3) ◽  
pp. 497 ◽  
Author(s):  
CJ O'Conner ◽  
DJ McLennan ◽  
DJ Calvert ◽  
TD Lomax ◽  
AJ Porter ◽  
...  
Keyword(s):  
Free Energy ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Linear Free Energy Relationships ◽  
Reactive Site ◽  
Linear Free Energy ◽  
Equilibrium Data ◽  
Energy Relationships ◽  
Monosubstituted Benzenes ◽  
Best Fit

The 13C n.m.r. spectra of 17 monosubstituted benzenes, 14 para substituted acetanilides and ten 4'-nitrophenyl 4-substituted benzoates have been measured in (CD3)2SO and the chemical shifts have been compared with the infrared carbonyl stretching frequencies of the substrates (in CCl4), the 1H n.m.r. chemical shifts of protons close to the reactive site of protonation, rates of hydrolysis or aminolysis and literature values of the corresponding basicity constants and rate constants. The observed substituent chemical shifts are non-additive and this result has been discussed in terms of the electronic properties of -NHCOCH3 and -COOC6H4NO2. The 13C n.m.r. and the i.r. data have been treated by single parameter and dual substituent parameter linear free energy relationships and σR values of best fit have been identified. Relative resonance and inductive contributions have been discussed.

Linear Free-Energy Relationships Applied to the13C NMR Chemical Shifts in 4-SubstitutedN-[1-(Pyridine-3- and -4-yl)ethylidene]anilines

2014 ◽  
Vol 51 (5) ◽  
pp. 1442-1451 ◽  
Author(s):  
Milica Rančić ◽  
Nemanja Trišović ◽  
Miloš Milčić ◽  
Maja Jovanović ◽  
Bratislav Jovanović ◽  
...  
Keyword(s):  
Free Energy ◽  
Chemical Shifts ◽  
Linear Free Energy Relationships ◽  
Nmr Chemical Shifts ◽  
Linear Free Energy ◽  
Energy Relationships

Substituent Effects on the N.M.R. Spectra of Carboxylic Acid Derivatives. IV. 13C N.M.R. Spectra of para-Substituted Phenols, Phenylureas and Phenyl Propionates

1987 ◽  
Vol 40 (4) ◽  
pp. 677 ◽  
Author(s):  
CJ Oconnor ◽  
DJ McLennan ◽  
DJ Calvert ◽  
ASH Mitha
Keyword(s):  
Free Energy ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Single Parameter ◽  
Linear Free Energy Relationships ◽  
Substituted Phenols ◽  
Linear Free Energy ◽  
Energy Relationships ◽  
Monosubstituted Benzenes ◽  
Best Fit

The 13C n.m.r. spectra of 9 para-substituted phenols, 12 para-substituted phenylureas and 11 para-substituted phenyl propionates have been measured in (CD3)2SO and the observed substituent chemical shifts have been found to be non-additive with respect to those of the corresponding monosubstituted benzenes. The 1H n.m.r. spectra of the phenols and phenyl propionates and the i.r . carbonyl stretching frequencies of the phenyl propionates have also been determined. The spectral data have been treated by single parameter and dual substituent parameter linear free energy relationships ( l.f.e.r .) and σR values of best fit have been identified. In general, treatment by single parameter l.f.e.r . Are at least as satisfactory as those by DSP l.f.e.r.

scholarly journals Linear free energy relationships of the 13C NMR chemical shifts in 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones

ARKIVOC ◽  
2010 ◽  
Vol 2009 (13) ◽  
pp. 227-240 ◽  
Author(s):  
Nataša V. Valentić ◽  
Željko J. Vitnik ◽  
Dušan Ž. Mijin ◽  
Gordana S. Ušćumlić ◽  
Nina Todorović ◽  
...  
Keyword(s):  
Free Energy ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Linear Free Energy Relationships ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Linear Free Energy ◽  
Energy Relationships

Linear free energy relationships of the 1H and 13C NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes

2005 ◽  
Vol 744-747 ◽  
pp. 901-908
Author(s):  
Nataša V. Valentić ◽  
Željko Vitnik ◽  
Sergei I. Kozhushkov ◽  
Armin de Meijere ◽  
Gordana S. Ušćumlić ◽  
...  
Keyword(s):  
Free Energy ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Linear Free Energy Relationships ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Linear Free Energy ◽  
Energy Relationships
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