Hydrogen-bond energies of FHF–and HOHF–. Ab initio studies of strong hydrogen bonds involving fluoride, using improved fluoride energies

1983 ◽  
Vol 79 (9) ◽  
pp. 1347-1353 ◽  
Author(s):  
John Emsley ◽  
Robert J. Parker ◽  
Richard E. Overill
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Bond Energies ◽  
Hydrogen Bond Energies

Ab initio studies of the vibrational spectra of some hydrogen-bonded complexes of fluoroacetylene

2010 ◽  
Vol 88 (8) ◽  
pp. 716-724 ◽  
Author(s):  
Ponnadurai Ramasami ◽  
Thomas A. Ford
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Molecular Structures ◽  
Stationary Points ◽  
Bond Energies ◽  
Length Changes ◽  
Hydrogen Bond Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio molecular orbital theory has been used to compute the properties of a number of hydrogen-bonded complexes between fluoroacetylene as proton donor and ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride as proton acceptors. The properties considered were the vibrational spectra, the molecular structures, the hydrogen-bond energies, and the electron densities, and one of the aims of the study was to ascertain whether there was any evidence of blue-shifting hydrogen-bond character in the complexes formed. The adducts with NH3, H2O, PH3, and H2S were of the conventional CH···X kind (X = N, O, P, S), with hydrogen-bond energies decreasing in the order NH3 > H2O > PH3 ≈ H2S. Those formed with HF and HCl showed the presence of three alternative structures; in addition to the CH···F(Cl) complexes, adducts of the F(Cl)H···F and F(Cl)H···π type were also found to be stationary points on the potential energy surfaces, with stabilities in the order F(Cl)H···π > CH···F(Cl) > F(Cl)H···F. The hydrogen-bond energies of the CH···X series correlated with the gas-phase basicities of the proton acceptors; moreover, the CH bond-length changes, the wavenumber shifts, the complex–monomer infrared intensity ratios of the CH stretching modes, and the amounts of charge transferred on complex formation were all found to track with the hydrogen-bond energies. All those properties considered here are consistent with the formation of red-shifting hydrogen bonds, to the exclusion of the blue-shifting alternatives.

scholarly journals A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH…O,S,N Type

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2409
Author(s):  
Poul Erik Hansen
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ring Current ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Intramolecular Hydrogen Bonding ◽  
Bond Energies ◽  
Deuterium Isotope Effects ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Intramolecular NH…O,S,N interactions in non-tautomeric systems are reviewed in a broad range of compounds covering a variety of NH donors and hydrogen bond acceptors. 1H chemical shifts of NH donors are good tools to study intramolecular hydrogen bonding. However in some cases they have to be corrected for ring current effects. Deuterium isotope effects on 13C and 15N chemical shifts and primary isotope effects are usually used to judge the strength of hydrogen bonds. Primary isotope effects are investigated in a new range of magnitudes. Isotope ratios of NH stretching frequencies, νNH/ND, are revisited. Hydrogen bond energies are reviewed and two-bond deuterium isotope effects on 13C chemical shifts are investigated as a possible means of estimating hydrogen bond energies.

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.

Contributions to Silicon-Hydrogen Bond-Stretching Frequency in Amorphous Si Alloys

1992 ◽  
Vol 258 ◽  
Author(s):  
Z. Jing ◽  
J. L. Whitten ◽  
G. Lucovsky
Keyword(s):  
Experimental Data ◽  
Hydrogen Bond ◽  
Dielectric Constant ◽  
Ab Initio ◽  
Effective Dielectric Constant ◽  
Bond Energies ◽  
Calculated Frequency ◽  
Bond Stretching ◽  
Amorphous Si ◽  
Good Agreement

ABSTRACTWe have performed ab initio calculations and determined the bond-energies and vibrational frequencies of Si-H groups that are: i) attached to Si-atoms as their immediate, and also more distant neighbors; and ii) attached to three O-atoms as their immediate neighbors, but are connected to an all Si-atom matrix. These arrangements simulate bonding geometries on Si surfaces, and the calculated frequency for i) is in good agreement with that of an Si-H group on an Si surface. To compare these results with a-Si:H alloys it is necessary to take into account an additional factor: the effective dielectric constant of the host. We show how to do this, demonstrating the way results of the ab initio calculations should then be compared with experimental data.

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