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Ab initio calculations of phenylene ring motions in polyphenylene oxide
Author(s) -
Laskowski Bernard C.,
Jaffe Richard L.,
Komornicki Andrew
Publication year - 1986
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/qua.560290328
Subject(s) - phenylene , ab initio , trimer , crystallinity , dimer , computational chemistry , materials science , ab initio quantum chemistry methods , polymer , polymer chemistry , chemistry , chemical physics , composite material , organic chemistry , molecule
An important class of polymers is comprised, in part, of 1,4‐disubstituted phenylene groups. It is widely believed that large amplitude phenylene torsional motions play a critical role in determining such physical properties as the toughness and degree of crystallinity of these polymers. We have studied what is perhaps the simplest polymer in this class, polyphenylene oxide ( PPO ), using ab initio quantum chemistry methods to determine the conformational properties, torsional potential energy functions, and vibrational frequencies. From our calculations on dimer (diphenyl ether) and trimer ( para ‐diphenoxy benzene) fragments emerges a qualitative description of the mechanism of phenylene rotation in the polymeric material.