Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1387-1394 ◽  
Author(s):  
NatháLia B. de Lima ◽  
Victor H. Rusu ◽  
Mozart N. Ramos
Keyword(s):  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Theoretical Study

A theoretical study on the binding and electrolytic splitting of hydrogen fluoride on Ni(111) and Ni(211)

2020 ◽  
Vol 22 (8) ◽  
pp. 4407-4415
Author(s):  
Stefan Mattsson ◽  
Beate Paulus
Keyword(s):  
Hydrogen Fluoride ◽  
Theoretical Study ◽  
Dft Methods ◽  
Electrolyte Interface ◽  
Anhydrous Hydrogen Fluoride

Anhydrous hydrogen fluoride (HF) is electrochemically activated on Ni electrodes in the Simons process. We study the electrode/electrolyte interface using DFT methods and find the splitting of HF to be exothermic even at low cell potentials.

Theoretical study of anion-molecule interactions: hydride + hydrogen fluoride .fwdarw. hydrogen + fluoride

1991 ◽  
Vol 95 (3) ◽  
pp. 1074-1076 ◽  
Author(s):  
Jeffrey A. Nichols ◽  
Rick A. Kendall ◽  
Samuel J. Cole ◽  
Jack Simons
Keyword(s):  
Hydrogen Fluoride ◽  
Theoretical Study ◽  
Hydride Hydrogen ◽  
Molecule Interactions

A theoretical study of red-shifting and blue-shifting hydrogen bonds occurring between imidazolidine derivatives and PEG/PVP polymers

2009 ◽  
Vol 16 (1) ◽  
pp. 119-127 ◽  
Author(s):  
Boaz G. Oliveira ◽  
Maria C. A. Lima ◽  
Ivan R. Pitta ◽  
Suely L. Galdino ◽  
Marcelo Z. Hernandes
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study

Two-dimensional sheet based on C–H···N hydrogen bonds within an organic cocrystal: a crystallographic, spectroscopic and theoretical study

2015 ◽  
Vol 27 (7-8) ◽  
pp. 465-470 ◽  
Author(s):  
Dylan Kimball ◽  
James Starnes ◽  
Ryan H. Groeneman ◽  
Herman R. Krueger ◽  
Eric W. Reinheimer
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Two Dimensional

THEORETICAL STUDY OF THE HYDROGEN BOND CHARACTER BETWEEN THE FNO AND HO2 RADICAL

2010 ◽  
Vol 09 (05) ◽  
pp. 925-934 ◽  
Author(s):  
QIN HE ◽  
ZHI-FENG LI
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Basis Sets ◽  
Potential Density ◽  
Geometrical Characteristics ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bonding Site ◽  
Ho2 Radical ◽  
Bond Character

The hydrogen-bonding characters between FNO and HO2 radical are studied systematically with the MPWB1K method and 6-311++G (d, p), aug-cc-PVDZ as well as aug-cc-PVTZ basis sets. The relevant geometrical characteristics, energy properties, and the characters of the intramolecular hydrogen bonds have been reported in this work. In addition, the changes of electrostatic potential density are presented for further understanding the nature of hydrogen bonds and the preference of F atom as the hydrogen-bonding site.

Theoretical study of hydrogen bonds between acetylene and selected proton donor systems

2004 ◽  
Vol 101 (2) ◽  
pp. 186-200 ◽  
Author(s):  
A. Bende ◽  
Á. Vibók ◽  
G. J. Halász ◽  
S. Suhai
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Proton Donor
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