P. Simon, P. Černay, L. Valko
1989
Citations
0
Influential Citations
4
Citations
Journal
European Polymer Journal
Abstract
Abstract The syn-elimination of HCl from 4-chloro-1-butene and 1-chlorobutane has been studied by the MINDO/3 method. The calculated activation energy for the dehydrochlorination of 4-chloro-1-butene is close to that for 3-chloro-1-butene. This result indicates that, when considering the unimolecular mechanism of PVC dehydrochlorination, polyene sequences growth both in the direction of the allylic Cl atom and in that of the allylic H atom should be allowed for. The reasons for discrepancies between experimental and calculated activation energies are discussed.