ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 767-785, 1997
Additional Material:
12 Ill.
Type of Medium:
Electronic Resource
