NDLI: Reduced parabolic model for radical addition reactions

Content Provider	Springer Nature Link
Author	Denisov, E. T.
Copyright Year	2004
Abstract	The transition state of addition of free radicals and atoms to multiple bonds is considered as a result of intersecting of two parabolic potential curves. One of them characterizes the stretching vibration of the attacked multiple bond, and another curve characterizes the stretching vibration of the bond formed in the transition state. The force constant of the latter is calculated by an empirical equation that correlates the force constant with the bond dissociation energy. In the framework of this model, the thermally neutral activation energy (E $_{e0}$) and the elongation of the attacked and formed bonds (r $_{e}$) in the transition state were calculated from the experimental data (activation energy (E $_{e}$) and enthalpy of reaction (ΔH $_{e}$)) for the addition of an H atom and methyl, alkoxyl, aminyl, triethylsilyl, and peroxyl radicals to the C=C bond and the addition of H• and •CH$_{3}$ to the C=O and C≡C bonds. Analysis of the data obtained showed that E $_{e0}$ depends linearly on the \|ΔH $_{e}$\| + E$_{e}$ sum, i.e., E$_{e0}$/kJ mol$^{−1}$ = 14.2 + 0.61 · (E$_{e}$ − ΔH $_{e}$), and the bond elongation in the transition state for addition of the most part of radicals to ethylene and acetylene vary within (0.65–0.87)·10$_{−10}$ m. The factors affecting the activation energy of the radical addition reactions are discussed.
Starting Page	1602
Ending Page	1608
Page Count	7
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	53
Issue Number	8
e-ISSN	15739171
Language	English
Publisher	Kluwer Academic Publishers-Consultants Bureau
Publisher Date	2004-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	atom double bond reduced intersecting parabolas model transition state radical addition force constant of chemical bond free radical triplet repulsion triple bond bond elongation activation energy bond dissociation energy electro negativity of atoms enthalpy of reaction Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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