ISSN:
1573-9171
Keywords:
vinyl monomers
;
radical addition
;
MO calculations
;
transition states of reaction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The transition states for the addition of.CH3, CH3O.,.CCl3,.CF3, and HOO. radicals to the Cβ and Cα atoms of ethylene, propylene, styrerie, acrylonitrile, methyl acrylate, vinyl acetate, and vinyl- and vinylidene chlorides were calculated using the MNDO method. A satisfactory correlation between the heats of reaction and activation energies was found. The calculated coefficients of proportionality, 0.4–0.5, are twice as high as those in the Polyani—Semenov equation. The calculated heat of reaction of radical addition was shown to be as «strong» an index of reactivity as the calculated activation barrier.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00703996
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