A semi-empirical calculation of the potential surface for the CH3.+CH2=CH2 reaction View Full Text


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Article Info

DATE

1969-01

AUTHORS

M. V. Basilevsky, I. E. Chlenov

ABSTRACT

A model for the reaction CH3.+CH2=CH2 is studied including the hybridization change of the reaction center. The interaction energy is devided into two parts. The first is a stabilization energy — the contribution due to the π-electron delocalization (including the hybridization effects). It is computed by the PPP method. The second part is an exchange repulsion due to all valence electrons of the three carbon atoms. Correlation corrections are considered. A potential energy surface is constructed, giving a saddle point value close to the experimental activation energy. A discussion is given of the approximations involved. The method suggested is a generalization of the reactivity indices method of the theory of chemical reactivity. It can be regarded as a justification of this more empirical approach. More... »

PAGES

174-180

References to SciGraph publications

  • 1966-01. Semi-empirical calculation of the energy of formation of hydrocarbons and radicals in THEORETICAL CHEMISTRY ACCOUNTS
  • 1969-01. Some new aspects of π-electron theory in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

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    http://scigraph.springernature.com/pub.10.1007/bf00528253

    DOI

    http://dx.doi.org/10.1007/bf00528253

    DIMENSIONS

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