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

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 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.

A Theoretical Study Of The Energetics And Vibrational Spectra Of Oxygenated (100) Diamond Surfaces

1995 ◽  
Vol 416 ◽  
Author(s):  
S. Skokov ◽  
B. Weiner ◽  
M. Frenklach
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Local Environment ◽  
Hydroxyl Groups ◽  
Vibrational Modes ◽  
Diamond Surfaces ◽  
Molecular Dynamics Calculations

ABSTRACTStatic quantum ab initio and quantum semiempirical molecular dynamics calculations were employed to study reconstructions of (100) diamond surfaces in presence of hydrogen and oxygen. The results indicate that the energetically most favorable structures of oxygenated surfaces are those with chemisorbed hydroxyl groups. It was found that hydrogen bonds are formed among chemisorbed oxygenated species. The formation of these hydrogen bonds is shown to be an important factor in stabilization of adlayers. A number of important vibrational modes characteristic of oxygenated diamond surfaces were identified. The analysis of surface vibrational spectra demonstrates the influence of the local environment on the position of vibrational modes and can be useful for interpretation of experimental data.

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