Further Considerations of a Previous LCAO-MO Study of the Allylic-Type Transition State in 1,3-Butadiene
- 1 February 1959
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 30 (2) , 375-378
- https://doi.org/10.1063/1.1729959
Abstract
Approximate solutions are obtained for the molecular orbital energies of a perturbed allylic‐type transition state involved in the ionic addition reactions of 1,3‐butadiene. It is shown that consideration of the perturbation effects on either or both the Coulombic and resonance integrals leads to a correct prediction of chemical reactivity based on the criteria of atom stabilization energies, frontier electron densities, and total electron densities.Keywords
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