A DFT Study on Intramolecular Hydrogen Bonding in 2-Substituted Phenols:  Conformations, Enthalpies, and Correlation with Solute Parameters

2002 ◽  
Vol 106 (37) ◽  
pp. 8779-8789 ◽  
Author(s):  
Hans-Gert Korth ◽  
Martine I. de Heer ◽  
Peter Mulder
Keyword(s):  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Dft Study ◽  
Substituted Phenols ◽  
Intramolecular Hydrogen

THE STUDY OF HYDROGEN BONDING AND RELATED PHENOMENA BY ULTRAVIOLET LIGHT ABSORPTION: PART V. INTRAMOLECULAR HYDROGEN BONDING IN ANILINES AND PHENOLS

1960 ◽  
Vol 38 (10) ◽  
pp. 1837-1851 ◽  
Author(s):  
J. C. Dearden ◽  
W. F. Forbes
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bond ◽  
Light Absorption ◽  
Intramolecular Hydrogen Bonding ◽  
Electrostatic Model ◽  
Spectral Change ◽  
Substituted Phenols ◽  
Spectral Changes ◽  
Intramolecular Hydrogen

Information concerning intramolecular hydrogen bonding in phenols and anilines can be obtained from ultraviolet spectra by a variety of methods. One method is to note the spectral changes observed between the corresponding o-substituted phenols and anisoles. A second method is to compare the spectral changes between o-substituted phenols or anilines and the corresponding meta isomers. A third method is to note the absence of an appreciable spectral change, on altering the solvent conditions, which may also indicate the formation of an intramolecular hydrogen bond. The conclusions deduced from the three methods confirm previously stated generalizations concerning the nature of the hydrogen bond. One notable exception is that the spectral changes ascribed to the intramolecular hydrogen bond in o-nitrophenol can be explained in terms of an electrostatic model of the hydrogen bond.

A theoretical study of intramolecular hydrogen bonding in ortho-substituted phenols and thiophenols

1976 ◽  
Vol 98 (26) ◽  
pp. 8310-8324 ◽  
Author(s):  
Stephen W. Dietrich ◽  
Eugene C. Jorgensen ◽  
Peter A. Kollman ◽  
Steve Rothenberg
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Intramolecular Hydrogen Bonding ◽  
Substituted Phenols ◽  
Intramolecular Hydrogen
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