MNDO study of the radical addition of hydrogen halides to ethylene and propene

M. Sodupe, E. Wünsch, J. M. Lluch, A. Oliva, J. Bertrán

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1 Citation (Scopus)

Abstract

The two main steps of the radical addition of HX (X=C1, Br and I) to ethylene and propene were studied using the semi-empirical MNDO method. In the case of ethylene, a study of the competing polymerization process was also carried out. The results obtained allow interpretation of why hydrogen bromide is the only hydrogen halide which adds to olefins via a radical mechanism. The ability of the new MNDO parameters to describe the properties and chemical behaviour of halogen containing molecules is also discussed. © 1990.
Original languageEnglish
Pages (from-to)213-221
JournalJournal of Molecular Structure: THEOCHEM
Volume205
Issue numberC
DOIs
Publication statusPublished - 1 Jan 1990

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