scholarly journals The influence of large-amplitude librational motion on the hydrogen bond energy for alcohol–water complexes

2015 ◽  
Vol 17 (37) ◽  
pp. 23761-23769 ◽  
Author(s):  
J. Andersen ◽  
J. Heimdal ◽  
R. Wugt Larsen
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Large Amplitude ◽  
Hydrogen Bond Energy ◽  
Alcohol Water ◽  
Librational Motion ◽  
First Time ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The intermolecular large-amplitude OH librational modes for mixed hydrogen-bonded complexes of water with methanol and t-butanol are unambiguously assigned for the first time.

Relation between hydrogen bond energy and total surface energy of some hydrogen bonded liquids

2010 ◽  
Vol 83 (5-6) ◽  
pp. 197-200
Author(s):  
K. Srinivasa Manja ◽  
B. Krishnan ◽  
T. K. Nambinarayanan ◽  
A. Srinivasa Rao
Keyword(s):  
Hydrogen Bond ◽  
Surface Energy ◽  
Bond Energy ◽  
Total Surface Energy ◽  
Hydrogen Bond Energy ◽  
Hydrogen Bonded

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

Correlations of NHN hydrogen bond energy with geometry and1H NMR chemical shift difference of NH protons for aniline complexes

2019 ◽  
Vol 150 (11) ◽  
pp. 114305 ◽  
Author(s):  
E. Yu. Tupikina ◽  
M. Sigalov ◽  
I. G. Shenderovich ◽  
V. V. Mulloyarova ◽  
G. S. Denisov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Chemical Shift ◽  
Bond Energy ◽  
Nmr Chemical Shift ◽  
Hydrogen Bond Energy ◽  
Chemical Shift Difference

Evaluating the Predictive Abilities of Protocols Based on Hydrogen-Bond Propensity, Molecular Complementarity, and Hydrogen-Bond Energy for Cocrystal Screening

2020 ◽  
Vol 20 (11) ◽  
pp. 7320-7327
Author(s):  
Nandini Sarkar ◽  
Nina C. Gonnella ◽  
Mariusz Krawiec ◽  
Dongyue Xin ◽  
Christer B. Aakeröy
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Molecular Complementarity ◽  
Cocrystal Screening

Infrared spectroscopic characterization of hydrogen-bonded propylene oxide − ethanol and propylene oxide − 2-fluoroethanol complexes isolated in solid neon matrices

2013 ◽  
Vol 91 (12) ◽  
pp. 1292-1302 ◽  
Author(s):  
Osama Y. Ali ◽  
Elyse Jewer ◽  
Travis D. Fridgen
Keyword(s):  
Hydrogen Bond ◽  
Propylene Oxide ◽  
Spectroscopic Characterization ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Reduced Frequency ◽  
Enthalpy Of Proton Transfer ◽  
The Difference ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The infrared absorption spectra of hydrogen-bonded complexes of propylene oxide with either ethanol or 2-fluoroethanol have been recorded in neon matrices. Mixtures of propylene oxide and ethanol or propylene oxide and 2-fluoroethanol vapors were mixed with an excess of neon gas and deposited onto a KBr substrate at 4.2 K. The results indicate that hydrogen-bonded complexes were formed with propylene oxide as the hydrogen bond acceptor and either ethanol or 2-fluoroethanol as the hydrogen bond donors. The features assigned to the O−H stretch were red-shifted by 175 and 193 cm−1 for the ethanol- and 2-fluoroethanol-containing complexes, respectively. The difference in red shifts can be accounted for due to the greater acidity of 2-fluroethanol. Deuterium isotope experiments were conducted to help confirm the assignment of the O–H stretch for the complexes. As well, structures and infrared spectra were calculated using B3LYP/6-311++G(2d,2p) calculations and were used to compare with the experimental spectra. A “scaling equation” rather than a scaling factor was used and is shown to greatly increase the utility of the calculations when comparing with experimental spectra. An examination of the O–H stretching red shifts for many hydrogen-bound complexes reveals a relationship between the shift and the difference between the acidity of the hydrogen bond donor and the basicity of the hydrogen bond acceptor (the enthalpy of proton transfer). Both hydrogen-bonded complexes and proton-bound complexes appear to have a maximum in the reduced frequency value that corresponds to complexes where the hydrogen/proton are equally shared between the two bases.

Hydrogen bond energy and proton-donating ability of fluorinated alcohols

1980 ◽  
Vol 33 (3) ◽  
pp. 950-955 ◽  
Author(s):  
A. V. Iogansen ◽  
G. A. Kurkchi ◽  
V. M. Furman ◽  
V. P. Glazunov ◽  
S. E. Odinokov
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Fluorinated Alcohols
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