Carboxylic acids in aqueous solutions: Hydrogen bonds, hydrophobic effects, concentration fluctuations, ionization, and catalysis

2018 ◽  
Vol 149 (24) ◽  
pp. 244503 ◽  
Author(s):  
Torsten Gailus ◽  
Holger Krah ◽  
Volker Kühnel ◽  
Andreas Rupprecht ◽  
Udo Kaatze
Keyword(s):  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Carboxylic Acids ◽  
Concentration Fluctuations ◽  
Hydrophobic Effects

scholarly journals S−H…O and O−H…O Hydrogen Bonds‐Comparison of Dimers of Thiocarboxylic and Carboxylic Acids

ChemPhysChem ◽  
2020 ◽  
Vol 21 (15) ◽  
pp. 1620-1620
Author(s):  
Mohammad Aarabi ◽  
Samira Gholami ◽  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bonds ◽  
Carboxylic Acids

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.

scholarly journals Physico-Chemical Investigations in the Amide Group

1906 ◽  
Vol 25 (1) ◽  
pp. 51-60 ◽  
Author(s):  
Charles E. Fawsitt
Keyword(s):  
Aqueous Solutions ◽  
Carboxylic Acids ◽  
Amide Group ◽  
Chemical Dynamics ◽  
Physico Chemical ◽  
Other Substances ◽  
The Subject

Some time ago, while studying the chemical dynamics of the changes which occur in solutions of urea or carbamide, I came upon some rather unexpected results which led me to hope that investigations conducted on somewhat the same lines with other substances of the amide group might prove to yield results of some interest. The amides referred to are those derived from carboxylic acids. While proceeding to this investigation I noticed some measurements, obtained in connection with the viscosity of aqueous solutions of carbamide, which appeared of sufficient interest to demand an inquiry into the nature of solutions of this class of substances before proceeding further with the subject of inquiry in the manner at first intended.

scholarly journals SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

2021 ◽  
pp. 30-33
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Gaseous Medium ◽  
Water Molecules ◽  
Structural Reorganization ◽  
Intermolecular Hydrogen Bonds ◽  
Method Of Molecular Dynamics ◽  
Combined Use ◽  
Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

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