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A molecular orbital study of the dimerization process of vinyl monomers

✍ Scribed by M. A. Mora

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
323 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

Molecular orbital calculations were carried out for the dimerization step in the polymerization process of vinyl acetate and styrene through free radicals and ionic mechanisms. The calculations were performed for monomers, dimers, their positive and negative ions, and free radicals. The minimum-energy geometry is achieved in all cases, the geometrical and electronic parameters are analyzed, a dimerization reaction pathway is proposed, and the heats of polymerization obtained are in excellent agreement with experimental data.

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