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A molecular orbital study of the dimerization process of vinyl monomers
Author(s) -
Mora M. A.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:5<767::aid-qua43>3.0.co;2-v
Subject(s) - radical , monomer , chemistry , molecular orbital , polymerization , styrene , polymer chemistry , ionic bonding , ion , vinyl acetate , standard enthalpy of formation , computational chemistry , photochemistry , molecule , organic chemistry , polymer , copolymer
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