Ma. Mora, A MOLECULAR-ORBITAL STUDY OF THE DIMERIZATION PROCESS OF VINYL MONOMERS, International journal of quantum chemistry, 65(5), 1997, pp. 767-785
Molecular orbital calculations were carried out for the dimerization s
tep in the polymerization process of vinyl acetate and styrene through
free radicals and ionic mechanisms. The calculations were performed f
or monomers, dimers, their positive and negative ions, and free radica
ls. The minimum-energy geometry is achieved in all cases, the geometri
cal and electronic parameters are analyzed, a dimerization reaction pa
thway is proposed, and the heats of polymerization obtained are in exc
ellent agreement with experimental data. (C) 1997 John Wiley & Sons, I
nc.