Molecular design, synthesis and characterization of aromatic polythioester and polydithioester
Molecular design, synthesis and characterization of aromatic polythioester and polydithioester
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DOI：
10.1039/c2py20118f
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发表时间：
2012-05
影响因子：
4.6
通讯作者：
D. Abe;Yuji Sasanuma
中科院分区：
文献类型：
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作者：
D. Abe;Yuji Sasanuma
通过分子轨道计算、核磁共振实验、模型化合物的单晶X射线结构分析和精细的旋转异构态计算，对聚二硫代对苯二甲酸乙二醇酯（PETS2）和聚四硫对苯二甲酸乙二醇酯（PETS4）进行了分子设计，预测了它们的构象特征、晶体构象、构型性质、溶解度、结晶行为和热性质。为了实验验证的目的，PETS2和PETS4被实际制备并充分表征。这种新型聚合物 PETS4 是使用四硫对苯二甲酸和哌啶的络合物通过离子缩聚反应合成的。通过元素分析、红外、溶解度测试、X射线衍射、热分析和固态核磁共振对这两种聚合物进行了表征，得到的实验结果与理论预测完全一致。通过实例，证明聚合物的分子设计是可行的。
Molecular design of poly(ethylene dithioterephthalate) (PETS2) and poly(ethylene tetrathioterephthalate) (PETS4) has been carried out by molecular orbital calculations, NMR experiments, and single crystal X-ray structure analysis for their model compounds and refined rotational isomeric state calculations for the two polymers, and their conformational characteristics, crystal conformations, configurational properties, solubilities, crystallization behaviors, and thermal properties were predicted. For the purpose of the experimental verification, PETS2 and PETS4 were actually prepared and fully characterized. The new polymer, PETS4, was synthesized by an ionic polycondensation reaction using a complex of tetrathioterephthalic acid and piperidinium. The two polymers were characterized by elementary analysis, IR, solubility test, X-ray diffraction, thermal analysis, and solid-state NMR to yield experimental results satisfactorily consistent with the theoretical predictions. Through the actual examples, molecular design of polymers has been proved to be feasible.