A Density Functional Study for Hydrogen Bond Energy by Employing Real Space Grids

2000 ◽  
Vol 29 (3) ◽  
pp. 222-223 ◽  
Author(s):  
Hideaki Takahashi ◽  
Takumi Hori ◽  
Tadafumi Wakabayashi ◽  
Tomoshige Nitta
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Density Functional ◽  
Real Space ◽  
Functional Study ◽  
Hydrogen Bond Energy ◽  
Density Functional Study

Density Functional Study of Hydrogen Bond Formation between Methanol and Organic Molecules Containing Cl, F, NH2, OH, and COOH Functional Groups

2011 ◽  
Vol 115 (48) ◽  
pp. 14054-14068 ◽  
Author(s):  
Stefan K. Kolev ◽  
Petko St. Petkov ◽  
Miroslav A. Rangelov ◽  
Georgi N. Vayssilov
Keyword(s):  
Hydrogen Bond ◽  
Functional Groups ◽  
Density Functional ◽  
Organic Molecules ◽  
Bond Formation ◽  
Functional Study ◽  
Hydrogen Bond Formation ◽  
Density Functional Study

A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft

2003 ◽  
Vol 24 (9) ◽  
pp. 1110-1119 ◽  
Author(s):  
S. Sirois ◽  
E. I. Proynov ◽  
J.-F. Truchon ◽  
C. M. Tsoukas ◽  
D. R. Salahub
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Catalytic Site ◽  
Functional Study ◽  
Hydrogen Bond Network ◽  
Density Functional Study ◽  
Bond Network ◽  
Hiv 1

How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

2013 ◽  
Vol 111 (20) ◽  
pp. 3067-3076 ◽  
Author(s):  
Lavanya M. Ramaniah ◽  
C. Kamal ◽  
Rohidas J. Kshirsagar ◽  
Aparna Chakrabarti ◽  
Arup Banerjee
Keyword(s):  
Amino Acids ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Intramolecular Hydrogen Bonding ◽  
Low Energy ◽  
Functional Study ◽  
Density Functional Study ◽  
Intramolecular Hydrogen

Characterization of low-barrier hydrogen bonds. 3. Hydrogen maleate. An ab initio and DFT investigation

1997 ◽  
Vol 75 (9) ◽  
pp. 1195-1202 ◽  
Author(s):  
Michael A. McAllister
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Ab Initio ◽  
Bond Energy ◽  
Density Functional ◽  
Hydrogen Bond Energy ◽  
Functional Theory ◽  
Low Barrier Hydrogen Bonds

High-level ab initio molecular orbital and density functional theory calculations predict the existence of a very short-strong hydrogen bond in the monoanion of maleic acid (hydrogen maleate). At all levels of theory (HF, MP2, BLYP, and B3LYP) except B3PW91 the potential energy surface is predicted to contain two minima, and hence resembles a double well. The barrier to proton transfer via a symmetrical transition state is calculated to be very small at all levels of theory. In all cases the calculated zero point vibrational energy available to the system is larger than the calculated barrier for proton transfer, thus the resulting hydrogen bond formed in hydrogen maleate is predicted to be symmetrical. Using the B3PW91 functional and the 6-31 + G(d,p) basis set results in a single-well potential and a symmetrically positioned hydrogen. All correlated methods predict the gas phase hydrogen bond energy to be approximately 27 kcal/mol. Effects due to solvents were estimated using solvent cavity methods. Approximating the solvent as a dielectric continuum reduces the calculated hydrogen bond energy by roughly 6 kcal/mol at all levels of theory. Keywords: low-barrier hydrogen bonds, short-strong hydrogen bonds, hydrogen maleate, ab initio, density functional theory.

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

10.1002/jcc.5 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1848-1856 ◽  
Author(s):  
Guntram Rauhut
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Density Functional Study of the First-Row Transition-Metal Monoxides*

1996 ◽  
Vol 1 (1) ◽  
pp. 39-49
Author(s):  
J. Piechota ◽  
M. Suffczyński
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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