Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)− bonded system

2015 ◽  
Vol 17 (6) ◽  
pp. 4634-4644 ◽  
Author(s):  
Svetlana Pylaeva ◽  
Christoph Allolio ◽  
Benjamin Koeppe ◽  
Gleb S. Denisov ◽  
Hans-Heinrich Limbach ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Ab Initio ◽  
Aprotic Solvent ◽  
Solvation Shell ◽  
System P ◽  
Polar Aprotic Solvent ◽  
Short Hydrogen Bond ◽  
Ab Initio Md ◽  
Double Well Potential

The polar aprotic solvent fluctuations in the first solvation shell lead to a double-well potential and proton tautomerism in a low-barrier hydrogen bond.

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

Ab initio study of the structure of the hydrogen maleate anion

1993 ◽  
Vol 71 (3) ◽  
pp. 303-306 ◽  
Author(s):  
Miguel A. Ríos ◽  
Jesús Rodríguez
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Ab Initio Methods ◽  
Ab Initio Study ◽  
Barrier Heights ◽  
Minimum Potential ◽  
Complete Optimization

The hydrogen maleate ion was studied by ab initio methods with complete optimization at the 3-21G, 6-31G, 6-31G**, and 6-31+G(2d,1p) levels. To study the influence of electron correlation, MP2 calculations have been done for the 6-31G** geometry. All calculations at the HF level predicted an asymmetric hydrogen bond with a double minimum potential governing transfer between the two equivalent structures. Moreover, both asymmetry and proton transfer barrier increase systematically with the power of the basis set used, with calculated barrier heights of 0.12 (3-21G), 1.59 (6-31G), 1.64 (6-31G**), and 2.00 kcal/mol (6-31+G). Only the introduction of the electron correlation at the MP2 level seems to predict a single minimum potential.

Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study

2017 ◽  
Vol 19 (2) ◽  
pp. 1010-1028 ◽  
Author(s):  
B. Koeppe ◽  
S. A. Pylaeva ◽  
C. Allolio ◽  
D. Sebastiani ◽  
E. T. J. Nibbering ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Proton Transfer ◽  
Ir Spectra ◽  
Ab Initio ◽  
Polar Solvent ◽  
Chloroacetic Acid ◽  
Nitrogen Bases ◽  
Ab Initio Md ◽  
Bonded Complexes ◽  
Dual Bands

Dual bands in IR spectra show that an ensemble of short-living solvatomers creates a dual-maximum distribution of proton positions in a series of strongly OHN-bonded complexes of chloroacetic acid with nitrogen bases in CD2Cl2.

Ultrafast Dynamics of Protein Proton Transfer on Short Hydrogen Bond Potential Energy Surfaces: S65T/H148D GFP.

2010 ◽  
Vol 132 (5) ◽  
pp. 1452-1453 ◽  
Author(s):  
Minako Kondo ◽  
Ismael A. Heisler ◽  
Deborah Stoner-Ma ◽  
Peter J. Tonge ◽  
Stephen R. Meech
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Ultrafast Dynamics ◽  
Short Hydrogen Bond ◽  
Energy Surfaces

scholarly journals A quantum crystallographic approach to short hydrogen bonds

CrystEngComm ◽  
2021 ◽  
Author(s):  
Lucy K. Saunders ◽  
Anuradha R. Pallipurath ◽  
Matthias J. Gutmann ◽  
Harriott Nowell ◽  
Ningjin Zhang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Electron Density ◽  
Short Hydrogen Bond ◽  
Atom Position ◽  
Short Hydrogen Bonds ◽  
Bond Characteristics

Mapped electron density and ab initio modelling reveal how H-atom position and molecular environment tune short hydrogen bond characteristics and properties.

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