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Anionic polymerization of butadiene: A MNDO study of the potential energy surface of the propagation reaction in polar and non‐polar media
Author(s) -
Siggel Lorenz,
Knoll Konrad,
Hädicke Erich,
Brode Stefan
Publication year - 1993
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19930650127
Subject(s) - mndo , polar , polymerization , ursus maritimus , chemical polarity , potential energy surface , 1,3 butadiene , materials science , chemistry , organic chemistry , polymer , physics , catalysis , molecule , astronomy
The anionic polymerization of butadiene, to both the 1,2‐ and 1,4‐addition products, is an important industrial process. It is known that the reaction can be steered to either the 1,2‐ or 1,4‐product by the addition, or absence, of a complexing solvent such as ether. The goals of the current study were to map the MNDO Potential Energy Surfaces (PES) of the propagation reactions both in the presence and absence of dimethyl ether to gain insight into the factors influencing the reaction's selectivity. Single point ab initio calculations at the DZP level were run on all reactants, products and transition states as a cross check on the MNDO results.