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Determination of Poly(4,4′‐diphenylsulfonyl terephthalamide) Crystalline Structure Via WAXD and Molecular Simulations
Author(s) -
Zhang Yumei,
Wang Huaping,
Chen Shenghui,
Wang Xiaofeng,
Fang Dufei,
Burger Christian,
Che Justin,
Li Xiaowei,
Hsiao Benjamin S.
Publication year - 2013
Publication title -
macromolecular chemistry and physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.57
H-Index - 112
eISSN - 1521-3935
pISSN - 1022-1352
DOI - 10.1002/macp.201300369
Subject(s) - crystallography , monoclinic crystal system , stacking , molecule , crystal structure , hydrogen bond , monomer , diffraction , materials science , zigzag , dimer , amide , chemistry , polymer , composite material , optics , physics , organic chemistry , geometry , mathematics
The crystal structure of poly(4,4′‐diphenylsulfonyl terephthalamide) ( pt ‐PSA) is studied by X‐ray diffraction and molecular simulation. Although the number of observed reflections is limited to warrant a precise determination of the unit cell structure and symmetry, a reasonable monoclinic unit cell is suggested with dimensions of a = 0.645 nm, b = 0.488 nm, c = 3.010 nm, and γ = 122.5°. A twofold molecule with two monomeric units forming a large zigzag conformation satisfies the X‐ray diffraction data. A layer structure is formed in the crystal phase, which is stabilized by the hydrogen bond between NH and CO and the parallel‐displaced π–π stacking from the distortional coplanarity of the benzene rings and amide group.