Theoretical Study of Bond Distances and Dissociation Energies of Actinide Oxides AnO and AnO2

2012 ◽  
Vol 51 (8) ◽  
pp. 4841-4849 ◽  
Author(s):  
Attila Kovács ◽  
Peter Pogány ◽  
Rudy J. M. Konings
Keyword(s):  
Theoretical Study ◽  
Dissociation Energies ◽  
Actinide Oxides

A Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies

1995 ◽  
Vol 117 (34) ◽  
pp. 8816-8822 ◽  
Author(s):  
Susan L. Boyd ◽  
Russell J. Boyd ◽  
Paul W. Bessonette ◽  
Denise I. Kerdraon ◽  
Nicole T. Aucoin
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY

2011 ◽  
Vol 25 (32) ◽  
pp. 4667-4678 ◽  
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Biological Systems ◽  
Band Gaps ◽  
Dissociation Energies ◽  
Fullerene Complexes ◽  
Homo Lumo

The present study is geared towards investigating methods to increase the tendency of fullerene structures to aggregate with biological systems. To accomplish this task, the encapsulation of metals inside a fullerene structure was performed. The calculations performed demonstrate that the Ca @ C 60 structure leads to stronger interactions with amino acids at the DFT-BLYP/DND level of theory. Correlations of the dissociation energies, HOMO/LUMO band gaps and hardness are discussed.

Experimental and theoretical study of the dissociation energies D0(H2NH) and D0(H2N+H) and other related quantities

1995 ◽  
Vol 234 (4-6) ◽  
pp. 450-454 ◽  
Author(s):  
Fei Qi ◽  
Liusi Sheng ◽  
Yunwu Zhang ◽  
Shuqin Yu ◽  
Wai-Kee Li
Keyword(s):  
Theoretical Study ◽  
Dissociation Energies

A theoretical study of conformational deuterium isotope effects and bond dissociation energies of diastereotopic hydrogens

1991 ◽  
Vol 69 (9) ◽  
pp. 1408-1412 ◽  
Author(s):  
Saul Wolfe ◽  
Chan-Kyung Kim
Keyword(s):  
Theoretical Study ◽  
Isotope Effects ◽  
Model Systems ◽  
Bond Dissociation Energies ◽  
Model Compounds ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Deuterium Isotope Effects ◽  
Derivatives Of ◽  
Good Agreement

In the conformations that correspond to the C6-X1-C2-X3-C4 moieties of 1,3-dioxane, 1,3-dithiane, and cyclohexane in their chair conformations, the model systems CH2(OH)2, CH2(SH)2, and gauche-butane contain "axial" and "equatorial" hydrogens. The vibrational frequencies of the diastereomeric monodeuterated CHD derivatives of these model compounds have been computed ab initio at the 6-31G*//6-31G* level of theory, scaled by 0.9, and used to calculate the conformational deuterium isotope effects in these systems, as well as the stretching and bending components of these isotope effects. The results are in very good agreement with the experimental observations and with some of the interpretations given by Anet for the six-membered rings. Using an equation suggested by McKean, the scaled isolated stretching frequencies have been used to predict the bond dissociation energies of the diastereotopic hydrogens of these molecules. The results suggest that the preference for radical abstraction of the axial C2 hydrogen in a 1,3-dioxane will be diminished in cyclohexane, and reversed in a 1,3-dithiane. Key words: stereochemistry, isotope effects, bond dissociation energies.

Theoretical study of ionization potentials and dissociation energies of Cnq+ fullerenes (n=50–60, q=0, 1 and 2)

2003 ◽  
Vol 119 (11) ◽  
pp. 5545-5557 ◽  
Author(s):  
Sergio Dı́az-Tendero ◽  
Manuel Alcamı́ ◽  
Fernando Martı́n
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials ◽  
Dissociation Energies
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