Ab Initio Calculations on Conventional and Unconventional Hydrogen BondsStudy of the Hydrogen Bond Strength

2001 ◽  
Vol 105 (47) ◽  
pp. 10739-10746 ◽  
Author(s):  
Sławomir Janusz Grabowski
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Bond Strength

Ab initio calculations of adsorbate hydrogen-bond strength: ammonia on Pt(111)

1996 ◽  
Vol 368 (1-3) ◽  
pp. 253-257 ◽  
Author(s):  
D.R. Jennison ◽  
P.A. Schultz ◽  
M.P. Sears
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Bond Strength

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

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