Theoretical Study of the Oxidation CatalystN-Hydroxyphthalimide (NHPI):  Thermochemical Properties, Internal Rotor Potential, and Gas- and Liquid-Phase Bond Dissociation Energies

2007 ◽  
Vol 111 (15) ◽  
pp. 5760-5765 ◽  
Author(s):  
Gabriel da Silva ◽  
Joseph W. Bozzelli
Keyword(s):  
Liquid Phase ◽  
Theoretical Study ◽  
Thermochemical Properties ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Internal Rotor

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

Bond Dissociation Energies of F2- and HF2-. A Gas-Phase Experimental and G2 Theoretical Study

1995 ◽  
Vol 99 (7) ◽  
pp. 2002-2005 ◽  
Author(s):  
Paul G. Wenthold ◽  
Robert R. Squires
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
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 Remote Substituent Effects on X-H(X=CH2, NH, O) Bond Dissociation Energies of Azulene

2007 ◽  
Vol 25 (7) ◽  
pp. 1014-1022 ◽  
Author(s):  
Yi-Yun Yu ◽  
Yao Fu ◽  
Lei Liu ◽  
Qing-Xiang Guo
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Remote Substituent

A Theoretical Study of the Substituent Effects on the P–X (X = H, F, Cl) Bond Dissociation Energies inpara- andmeta-Substituted Aromatic Phosphines

2002 ◽  
Vol 75 (8) ◽  
pp. 1715-1722 ◽  
Author(s):  
Yu-Hui Cheng ◽  
Ying Fang ◽  
Xin Zhao ◽  
Lei Liu ◽  
Qing-Xiang Guo
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

Theoretical study of the CH bond dissociation energies of CH4, C2H2, C2H4, and H2C2O

1991 ◽  
Vol 177 (2) ◽  
pp. 133-138 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

A theoretical study of five nitrates: Electronic structure and bond dissociation energies

2007 ◽  
Vol 810 (1-3) ◽  
pp. 47-51 ◽  
Author(s):  
Xiu-Lin Zeng ◽  
Wang-Hua Chen ◽  
Jia-Cong Liu ◽  
Jin-Lin Kan
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies
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