NDLI: Model of the radical addition reaction as the superposition of three potential curves

Content Provider	Springer Nature Link
Author	Denisov, E. T.
Copyright Year	2008
Abstract	A new semiempirical model of the reaction of radical addition to molecules with multiple bonds has been developed. In the framework of this model, the transition state (TS) of the reaction X$^{.}$ + Y=Z → XYZ$^{.}$ is considered as the result of the intersection of the potential curve of the stretching vibration of the forming bond X-Y with the curve that is the difference between the amplitudes of stretching vibrations of the Y-Z and Y=Z bonds and the stretching vibrations are considered harmonic. The kinetic parameters describing the activation energy as a function of the enthalpy of the reaction were calculated for 34 classes of addition reactions using the new model. The factors determining the activation energy of the addition reactions are analyzed: triplet repulsion in the TS, the π electrons in the α position to the reaction center, the electronegativity of atoms of the reaction center of the TS, the steric factor, the interaction of polar groups in the TS, and the force constants of the reacting bonds. The increments characterizing the contribution of these factors to the activation energy are calculated. The model is also used to describe the energy of 12 classes of cyclization reactions and 16 classes of radical decomposition reactions. The parameters that make it possible to estimate the activation energy of the reaction from its enthalpy are calculated for these classes of reactions.
Starting Page	313
Ending Page	324
Page Count	12
File Format	PDF
ISSN	00231584
Journal	Kinetics and Catalysis
Volume Number	49
Issue Number	3
e-ISSN	16083210
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2008-06-14
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Catalysis
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis Modeling and Simulation Computer Science Applications

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