Structural Characterization of an Ordered Aromatic Polyimide

Pyromellitic Dianhydride-Oxydianiline

Tze W. Poon, Ravi F Saraf, B. David Silverman

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The three-dimensional (3-D) ordered structure of semiflexible pyromellitic dianhydride oxydianiline (PMDA-ODA) is calculated using the CHARMM molecular modeling program. Polymorphism in the ordered chain conformation is calculated with chain periodicities n = 2, 3, and 4, where n is the number of monomers within the period. A planar zigzag chain cross-section is observed in the n = 2 and 4 structures while a triangular cross-section is observed in the n = 3 structure. The optimum ordered chains are packed to form a 3-D crystal by considering relative chain translations parallel and perpendicular to the chain axis by adjusting the number of basis chains, m in the unit cell. Although the n = 3 and 4 periodicities have not been reported, we calculate an approximate 3-D crystal structure factor. Corresponding structure factors along and perpendicular to the chain are calculated and compared with wide-angle X-ray scattering experiments, with good agreement. The lowest energy 3-D structure consists of an n = 2 conformation, with single chain periodicity along the interplanar packing direction and double chain periodicity along the edge-on stacking direction.

Original languageEnglish (US)
Pages (from-to)3369-3374
Number of pages6
JournalMacromolecules
Volume26
Issue number13
DOIs
StatePublished - Jan 1 1993
Externally publishedYes

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Polyimides
Conformations
Molecular modeling
Polymorphism
X ray scattering
Monomers
Crystal structure
Crystals
Experiments
Direction compound
pyromellitic dianhydride

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Structural Characterization of an Ordered Aromatic Polyimide : Pyromellitic Dianhydride-Oxydianiline. / Poon, Tze W.; Saraf, Ravi F; Silverman, B. David.

In: Macromolecules, Vol. 26, No. 13, 01.01.1993, p. 3369-3374.

Research output: Contribution to journalArticle

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N2 - The three-dimensional (3-D) ordered structure of semiflexible pyromellitic dianhydride oxydianiline (PMDA-ODA) is calculated using the CHARMM molecular modeling program. Polymorphism in the ordered chain conformation is calculated with chain periodicities n = 2, 3, and 4, where n is the number of monomers within the period. A planar zigzag chain cross-section is observed in the n = 2 and 4 structures while a triangular cross-section is observed in the n = 3 structure. The optimum ordered chains are packed to form a 3-D crystal by considering relative chain translations parallel and perpendicular to the chain axis by adjusting the number of basis chains, m in the unit cell. Although the n = 3 and 4 periodicities have not been reported, we calculate an approximate 3-D crystal structure factor. Corresponding structure factors along and perpendicular to the chain are calculated and compared with wide-angle X-ray scattering experiments, with good agreement. The lowest energy 3-D structure consists of an n = 2 conformation, with single chain periodicity along the interplanar packing direction and double chain periodicity along the edge-on stacking direction.

AB - The three-dimensional (3-D) ordered structure of semiflexible pyromellitic dianhydride oxydianiline (PMDA-ODA) is calculated using the CHARMM molecular modeling program. Polymorphism in the ordered chain conformation is calculated with chain periodicities n = 2, 3, and 4, where n is the number of monomers within the period. A planar zigzag chain cross-section is observed in the n = 2 and 4 structures while a triangular cross-section is observed in the n = 3 structure. The optimum ordered chains are packed to form a 3-D crystal by considering relative chain translations parallel and perpendicular to the chain axis by adjusting the number of basis chains, m in the unit cell. Although the n = 3 and 4 periodicities have not been reported, we calculate an approximate 3-D crystal structure factor. Corresponding structure factors along and perpendicular to the chain are calculated and compared with wide-angle X-ray scattering experiments, with good agreement. The lowest energy 3-D structure consists of an n = 2 conformation, with single chain periodicity along the interplanar packing direction and double chain periodicity along the edge-on stacking direction.

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