Unraveling the Electronic and Vibrational Contributions to Deuterium Isotope Effects on13C Chemical Shifts Using ab Initio Model Calculations. Analysis of the Observed Isotope Effects on Sterically Perturbed Intramolecular Hydrogen-Bondedo-Hydroxy Acyl Aromatics

1998 ◽  
Vol 120 (35) ◽  
pp. 9063-9069 ◽  
Author(s):  
Jens Abildgaard ◽  
Simon Bolvig ◽  
Poul Erik Hansen
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Model Calculations ◽  
Deuterium Isotope Effects ◽  
Intramolecular Hydrogen

scholarly journals A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH…O,S,N Type

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2409
Author(s):  
Poul Erik Hansen
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ring Current ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Intramolecular Hydrogen Bonding ◽  
Bond Energies ◽  
Deuterium Isotope Effects ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Intramolecular NH…O,S,N interactions in non-tautomeric systems are reviewed in a broad range of compounds covering a variety of NH donors and hydrogen bond acceptors. 1H chemical shifts of NH donors are good tools to study intramolecular hydrogen bonding. However in some cases they have to be corrected for ring current effects. Deuterium isotope effects on 13C and 15N chemical shifts and primary isotope effects are usually used to judge the strength of hydrogen bonds. Primary isotope effects are investigated in a new range of magnitudes. Isotope ratios of NH stretching frequencies, νNH/ND, are revisited. Hydrogen bond energies are reviewed and two-bond deuterium isotope effects on 13C chemical shifts are investigated as a possible means of estimating hydrogen bond energies.

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