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Ab‐initio electrostatic molecular potential contour maps for initiation step and Ab‐Initio MRD‐CI calculations for propagation step of cationic polymerization of oxetanes
Author(s) -
Kaufman Joyce J.,
Hariharan P. C.,
Roszak S.,
Keegstra P. B.
Publication year - 1986
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.19860060130
Subject(s) - oxetane , ab initio , cationic polymerization , protonation , polymerization , monomer , computational chemistry , chemistry , ab initio quantum chemistry methods , copolymer , merge (version control) , molecule , materials science , polymer chemistry , polymer , organic chemistry , ion , computer science , information retrieval
The initiation step in the cationic polymerization of cyclic ethers is influenced by basicity and ring strain. We carried out ab‐initio MODPOT/VRDDO/MERGE calculations on a variety of substituted oxetanes and generated electrostatic molecular potential contour (EMPC) maps in three‐dimensions around the molecules. The size of the negative EMPC map region around the oxygen enabled us to predict the propensity to polymerize prior to the syntheses of the actual monomers themselves. We carried out ab‐initio MODPOT/VRDDO/MERGE MRD‐CI calculations for the propagation step of oxetane reacting with protonated oxetanes to cause ring opening of protonated oxetane. Similar MRD‐CI calculations on variously substituted oxetanes will shed insight into relative copolymerization preferences.