Computational Study on the pKa Shifts in Proline Induced by Hydrogen-Bond-Donating Cocatalysts

2014 ◽  
Vol 79 (3) ◽  
pp. 1166-1173 ◽  
Author(s):  
Xiao-Song Xue ◽  
Chen Yang ◽  
Xin Li ◽  
Jin-Pei Cheng
Keyword(s):  
Hydrogen Bond ◽  
Computational Study ◽  
Pka Shifts

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 Organic photovoltaics without p–n junctions: a computational study of ferroelectric columnar molecular clusters

2015 ◽  
Vol 17 (32) ◽  
pp. 20580-20587 ◽  
Author(s):  
Andrzej L. Sobolewski
Keyword(s):  
Hydrogen Bond ◽  
Organic Photovoltaics ◽  
Computational Study ◽  
Intermolecular Hydrogen Bond ◽  
Molecular Clusters ◽  
Charge Carriers ◽  
Hydrogen Bond Network ◽  
Photovoltaic Effects ◽  
Bond Network

A ferroelectrically arranged intermolecular hydrogen bond network provides a force for splitting exciton into charge carriers and the generation of photovoltaic effects.

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

scholarly journals Computational study of glucosepane–water and hydrogen bond formation: an electron topology and orbital analysis

2016 ◽  
Vol 35 (5) ◽  
pp. 1127-1137 ◽  
Author(s):  
Anthony Nash ◽  
Jörg Saßmannshausen ◽  
Laurent Bozec ◽  
Helen L. Birch ◽  
Nora H. de Leeuw
Keyword(s):  
Hydrogen Bond ◽  
Computational Study ◽  
Bond Formation ◽  
Hydrogen Bond Formation ◽  
Orbital Analysis

Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases

2013 ◽  
Vol 1019 ◽  
pp. 85-93 ◽  
Author(s):  
Daniel B. Pardue ◽  
Samantha J. Gustafson ◽  
Roy A. Periana ◽  
Daniel H. Ess ◽  
Thomas R. Cundari
Keyword(s):  
Hydrogen Bond ◽  
Alkali Metal ◽  
Computational Study
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