Theoretical Study of the Low-Barrier Hydrogen Bond in the Hydrogen Maleate Anion in the Gas Phase. Comparison with Normal Hydrogen Bonds

1997 ◽  
Vol 119 (5) ◽  
pp. 1081-1086 ◽  
Author(s):  
Mireia Garcia-Viloca ◽  
Angels González-Lafont ◽  
José M. Lluch
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Gas Phase ◽  
Theoretical Study ◽  
Normal Hydrogen

On pKaMatching as a Requirement To Form a Low-Barrier Hydrogen Bond. A Theoretical Study in Gas Phase

1997 ◽  
Vol 101 (21) ◽  
pp. 3880-3886 ◽  
Author(s):  
Mireia Garcia-Viloca ◽  
Angels González-Lafont ◽  
José M. Lluch
Keyword(s):  
Hydrogen Bond ◽  
Gas Phase ◽  
Theoretical Study

Experimental and theoretical study on the hydrogen bond interactions between ascorbic acid and glycine

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Xuejun Liu ◽  
Xingchen Fan ◽  
Yuxing Wu ◽  
Huiting Ma ◽  
Cuiping Zhai
Keyword(s):  
Hydrogen Bond ◽  
Ascorbic Acid ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Functional Theory ◽  
Hydrogen Bond Interactions ◽  
The Density Functional Theory ◽  
Quantum Chemistry Calculations

Abstract Cyclic voltammetry, 1H nuclear magnetic resonance and quantum chemistry calculations were applied to explore the hydrogen bond interactions between ascorbic acid (AA) and glycine. The experimental results demonstrate the existence of hydrogen bonds in AA-glycine system, which has a significant effect on the oxidation peak potentials and currents of AA and the chemical shifts of glycine. The formation of hydrogen bonds between AA and glycine were further confirmed by the density functional theory, quantum theory of atoms in molecules and natural bond orbital analyses.

scholarly journals Crystal structure of the Anderson-type heteropolyoxometalate; K2[H7CrIIIMo6O24]·8H2O: a redetermination revealing the position of the extra H atom in the polyanion

2015 ◽  
Vol 71 (2) ◽  
pp. 157-160 ◽  
Author(s):  
Hea-Chung Joo ◽  
Ki-Min Park ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Acta Cryst ◽  
Short Bond ◽  
Medium Strength ◽  
Short Hydrogen Bond ◽  
Normal Hydrogen

The title compound contains a symmetric hydrogen bond in which the H atom does not lie on a crystallographic centre of symmetry. The structure of K2[H7CrIIIMo6O24]·8H2O, namely dipotassium heptahydrogen hexamolybdochromate(III) octahydrate, previously reported by Lee [Acta Cryst. (2007), E63, i5–i7], has been redetermined in order to locate the position of the seventh H atom in the anion. Six of the H atoms are bonded to the six μ3-O atoms and form hydrogen bonds of medium strength either to water molecules or to the terminal O atoms of other polyanions. The seventh H atom forms a very short hydrogen bond between two μ2-O atoms on adjacent polyanions. This short bond, together with two normal hydrogen bonds, link the two crystallographically distinct centrosymmetric polyanions into chains along [011], while the length of this bond [2.461 (3) Å] suggests that the H atom lies at its centre, but unusually for such a bond, this point is not a crystallographic centre of symmetry.

The role of aromatic rings as hydrogen-bond acceptors in molecular recognition

1993 ◽  
Vol 345 (1674) ◽  
pp. 105-112 ◽  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Gas Phase ◽  
Signal Transmission ◽  
Aromatic Rings ◽  
Aromatic Interactions ◽  
Proton Donors ◽  
The Stability ◽  
Intramolecular Hydrogen

Observations of phenol-benzene and ammonia—benzene complexes in the gas phase show that hydrogen bonds link their proton donors to the π electrons of the benzene with a bond energy of between 2 and 4 kcal mol -1 , large enough to be biologically significant. Intramolecular hydrogen bonds between OH and NH donors and aromatic acceptors have also been found in crystal structures of organic compounds. NH-aromatic interactions stabilize x-helices if donors and acceptors occur at successive turns of the helix. These interactions also contribute to the stability of several proteins and play an important part in cellular and synaptic signal transmission.

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