✦ LIBER ✦

A simple, self-consistent electrostatic model for quantitative prediction of the activation energies of four-center reactions. II.*

✍ Scribed by G. R. Haugen; S. W. Benson

Publisher: John Wiley and Sons
Year: 1970
Tongue: English
Weight: 920 KB
Volume: 2
Category: Article
ISSN: 0538-8066
DOI: 10.1002/kin.550020308

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✦ Synopsis

A simple electrostatic model of point dipoles is used which permits direct calculation of the activation energies for the addition of the molecules H,O, H,S, H,N, and H,P to olefins. These calculated values agree with the known experimental data to within f 2 kcal/mole on the average. It was found that the best fit could be obtained with a polar transition state that corresponded to a reduction in bond order from 1 to $ for the bond-breaking coordinates and an increase in bond order from 0 to 0.18 for the bond-forming coordinates.

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