Coupling of proton motions in catalytic activated complexes. Model potential-energy surfaces for hydrogen-bond chains

1974 ◽  
Vol 96 (22) ◽  
pp. 6967-6979 ◽  
Author(s):  
Richard D. Gandour ◽  
Gerald M. Maggiora ◽  
Richard L. Schowen
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Model Potential ◽  
Energy Surfaces

Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces

2008 ◽  
Vol 129 (6) ◽  
pp. 064303 ◽  
Author(s):  
Dario De Fazio ◽  
Vincenzo Aquilanti ◽  
Simonetta Cavalli ◽  
Antonio Aguilar ◽  
Josep M. Lucas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Model Potential ◽  
Energy Surfaces

Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm

2017 ◽  
Vol 19 (1) ◽  
pp. 544-556 ◽  
Author(s):  
Po-Jen Hsu ◽  
Kun-Lin Ho ◽  
Sheng-Hsien Lin ◽  
Jer-Lai Kuo
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Clustering Algorithm ◽  
Energy Surface ◽  
Hydrogen Bond Network ◽  
Two Stage ◽  
Hydrogen Bond Networks ◽  
Bond Network ◽  
Energy Surfaces

A two-stage algorithm based both on the similarity in shape and hydrogen bond network is developed to explore the potential energy surface of methanol clusters.

A theoretical and experimental investigation of some unusual intermolecular hydrogen-bond IR bands — Appearances can be deceptive

2006 ◽  
Vol 84 (10) ◽  
pp. 1371-1379 ◽  
Author(s):  
Grzegorz Litwinienko ◽  
Gino A DiLabio ◽  
K U Ingold
Keyword(s):  
Hydrogen Bond ◽  
Complex Formation ◽  
Ethylene Oxide ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Intermolecular Hydrogen Bond ◽  
Phenyl Group ◽  
Fermi Resonance ◽  
Energy Surfaces ◽  
Ir Bands

The IR spectra of the O-H stretch for hydrogen bonds (HBs) arising from complex formation between the HB donor (HBD), 4-fluorophenol, and the HB acceptors, peroxides and ethers, frequently show asymmetry that appears to arise from two incompletely resolved bands from two different complexes, but the O-H HB bands with the HBD methanol are symmetric (M. Berthelot, F. Bessau, and C. Laurence. Eur. J. Org. Chem. 925 (1998)). The present studies show that this difference in O-H HB band shapes also is true for other phenols and alcohols. However with ethylene oxide, 4-fluorophenol gives an almost symmetric O-H HB band with a very broad maximum, while alcohols give symmetric O-H HB bands with well-defined maxima. It is shown by experiment that the unusual O-H HB band shapes for the phenols are not due to Fermi resonance and are unrelated to the enthalpies of HB complex formation. Theoretical exploration of the potential energy (PE) surfaces for complexes of 4-fluorophenol and methanol with tert-butyl methyl ether and ethylene oxide reveals that O-H HB band asymmetry or broadness cannot be ascribed to the presence of two different HB complexes. For this ether, the PE surfaces for rotation about the HB and for up-and-down motion of the HBD with respect to the COC plane of the ether are relatively symmetric for methanol, but are strongly asymmetric for 4-fluorophenol, hence the differences in the O-H HB band shapes. The PE surfaces for the epoxide are effectively symmetric, but the PE for rotation about the HB has a single broad minimum for methanol, whereas with 4-fluorophenol there are two minima owing to attractive interactions between the phenyl group and the CH2 groups of the epoxide. The previously unknown β2H values for ethylene oxide and tetramethylethylene oxide are 0.36 and 0.58, respectively.Key words: asymmetric IR O-H bands, asymmetric potential energy surfaces, hydrogen-bonded complexes, hydrogen bond enthalpy, O-H frequency shift.

1H,2D,3C NMR Investigation of the Potential Energy Surfaces and of the Proton Exchange Mechanisms Through Hydrogen Bond

1979 ◽  
pp. 489-489
Author(s):  
N. N. Shapet’ko ◽  
Yu. S. Bogachev ◽  
I. L. Radushnova ◽  
S. S. Berestova ◽  
D. N. Shigorin ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Proton Exchange ◽  
Energy Surfaces
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