scholarly journals Substituent Effects in CH Hydrogen Bond Interactions: Linear Free Energy Relationships and Influence of Anions

2015 ◽  
Vol 137 (47) ◽  
pp. 14959-14967 ◽  
Author(s):  
Blakely W. Tresca ◽  
Ryan J. Hansen ◽  
Calvin V. Chau ◽  
Benjamin P. Hay ◽  
Lev N. Zakharov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Free Energy ◽  
Substituent Effects ◽  
Linear Free Energy Relationships ◽  
Linear Free Energy ◽  
Hydrogen Bond Interactions ◽  
Energy Relationships

scholarly journals Tuning Supramolecular Selectivity for Hydrosulfide: Linear Free Energy Relationships Reveal Preferential C–H Hydrogen Bond Interactions

2020 ◽  
Vol 142 (18) ◽  
pp. 8243-8251 ◽  
Author(s):  
Hazel A. Fargher ◽  
Nathanael Lau ◽  
H. Camille Richardson ◽  
Paul Ha-Yeon Cheong ◽  
Michael M. Haley ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Free Energy ◽  
Linear Free Energy Relationships ◽  
Linear Free Energy ◽  
Hydrogen Bond Interactions ◽  
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.

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.

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