Relative bond dissociation energies for some NADH model compounds from hydride transfer/electron transfer equilibria in acetonitrile

1991 ◽  
Vol 56 (24) ◽  
pp. 6736-6737 ◽  
Author(s):  
J. Klippenstein ◽  
P. Arya ◽  
D. D. M. Wayner
Keyword(s):  
Electron Transfer ◽  
Hydride Transfer ◽  
Bond Dissociation Energies ◽  
Model Compounds ◽  
Bond Dissociation ◽  
Dissociation Energies

Heterolytic and Homolytic N−H Bond Dissociation Energies of 4-Substituted Hantzsch 2,6-Dimethyl-1,4-dihydropyridines and the Effect of One-Electron Transfer on the N−H Bond Activation

2000 ◽  
Vol 65 (12) ◽  
pp. 3853-3857 ◽  
Author(s):  
Jin-Pei Cheng ◽  
Yun Lu ◽  
Xiao-Qing Zhu ◽  
Yongkai Sun ◽  
Feng Bi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Bond Activation ◽  
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 bond dissociation energies for lignin model compounds

2015 ◽  
Vol 43 (4) ◽  
pp. 429-436 ◽  
Author(s):  
Jin-bao HUANG ◽  
Shu-bin WU ◽  
Hao CHENG ◽  
Ming LEI ◽  
Jia-jin LIANG ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Dissociation Energies ◽  
Model Compounds ◽  
Lignin Model Compounds ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Lignin Model

scholarly journals Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling

2017 ◽  
Vol 417 ◽  
pp. 69-75 ◽  
Author(s):  
David Gatineau ◽  
Antony Memboeuf ◽  
Anne Milet ◽  
Richard B. Cole ◽  
Héloïse Dossmann ◽  
...  
Keyword(s):  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Thermometer Ions

Electron affinities of a homologous series of tertiary alkyl radicals and their C–H bond dissociation energies (BDEs)

Tetrahedron ◽  
2009 ◽  
Vol 65 (8) ◽  
pp. 1655-1659 ◽  
Author(s):  
Panayiotis S. Petrou ◽  
Athanassios V. Nicolaides
Keyword(s):  
Homologous Series ◽  
Bond Dissociation Energies ◽  
Electron Affinities ◽  
Alkyl Radicals ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Tertiary Alkyl

scholarly journals Erratum: Revised Values of the O–O and the O–H Bond Dissociation Energies

1959 ◽  
Vol 30 (5) ◽  
pp. 1357-1357
Author(s):  
P. A. Giguère
Keyword(s):  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies
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