Ab initio SCF and UMP/2 description of the N-methyl substitution effect on CH and OH bond dissociation energies in methylamine and hydroxylamine: Discrepancy with experiment

1986 ◽  
Vol 139 (3-4) ◽  
pp. 333-337
Author(s):  
O. Kysel' ◽  
P. Mach
Keyword(s):  
Ab Initio ◽  
Substitution Effect ◽  
Bond Dissociation Energies ◽  
Methyl Substitution ◽  
Bond Dissociation ◽  
Dissociation Energies

Generalization of an empirical model for bond dissociation energies

1993 ◽  
Vol 71 (4) ◽  
pp. 572-577 ◽  
Author(s):  
Yu-Ran Luo ◽  
Philip D. Pacey
Keyword(s):  
Experimental Data ◽  
Steric Effects ◽  
Bond Dissociation Energies ◽  
Average Deviation ◽  
Ring Strain ◽  
Methyl Substitution ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Alkyl Groups ◽  
Leaving Groups

A relationship between homolytic bond dissociation energies (BDEs) of C—X bonds and the electronegativity of X and the degree of methyl substitution of C has been extended. The range of leaving groups, X, now includes SiH3, GeH3, and PH2 and a variety of C-, N-, and O-centred radicals. Alkyl groups with ethyl and propyl chains attached to the radical centre have been incorporated. Steric effects, including those in bulky silanes, have been treated. The method is believed to be generally applicable where resonance and ring strain are not significant. BDEs for 73 bonds have been calculated; in the 42 cases where experimental data are available, the average deviation is 0.7 kcal/mol.

scholarly journals Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures

2010 ◽  
Vol 114 (8) ◽  
pp. 2864-2873 ◽  
Author(s):  
Karen Hemelsoet ◽  
Frederick Van Durme ◽  
Veronique Van Speybroeck ◽  
Marie-Françoise Reyniers ◽  
Michel Waroquier
Keyword(s):  
Ab Initio ◽  
Organophosphorus Compounds ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies
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