6F-PBI合成的量子化学计算与实验研究  

Quantum Chemical and Synthesis of Six fluorine Poly[2,2-(m-phenylene)-5,5-bibenzimidazole]

作　　者：诸葛丽婷 许青青 杜钦青 路迪 尹深平 陈坤 ZHUGE Liting;XU Qingqing;DU Qinqing;LU Di;YIN Shenping;CHEN Kun(College of Chemical and Material engineering, Quzhou University, Quzhou, 324000, zhejiang, Chin)

机构地区：[1]衢州学院化学与材料工程学院

出　　处：《计算机与应用化学》2018年第2期160-166,共7页Computers and Applied Chemistry

基　　金：浙江省科技公益项目(2017C31124);衢州市科技计划项目(2015Y001);衢州市115人才工程培养人员科技项目(2014-2019);国家级大学生创新项目(201511488001)

摘　　要：采用MOPAC 2012半经验量子化学PM7方法对聚六氟-2,2’（m-亚苯基）-5,5’-二苯并咪唑（6F-PBI）的合成进行了量子化学研究,探讨了6F-PBI稳定的几何构型、前沿分子轨道能级、偶极矩、聚合反应焓等,并通过3,3＇,4,4＇-四氨基联苯（TAB）与2,2-双（4-羧基苯基）六氟丙烷（6F-diacid）单体,在多聚磷酸（PPA）的作用下,液相合成6F-PBI进行了实验验证。结果表明,6F-PBI引入六氟丙烷结构,增加聚苯并咪唑分子的间距和分子链的柔性,热稳定性明显优于PBI,具有良好的溶解加工性能,在燃料电池用质子交换膜领域将表现出较大的应用潜力。6F-PBI合成是吸热反应,温度越高生成的聚合物粘度越大,实验结果与理论计算值相一致。Synthesis of six fluorine poly[2,2-（m-phenylene）-5,5-bibenzimidazole]（6 F-PBI） had been theoretically studied by means of MOPAC 2012 semi-empirical PM7, and discussed the stable geometrical configurations, frontier molecular orbital energy level, dipole moment, the enthalpy change of polymerization, etc., the present conclusions were experimentally verified by liquid phase synthesis of6 F-PBI using 3,3＇,4,4＇-tetraaminobiphenyl（TAB） and 2,2-Bis（carboxyphenyl）hexafluoropropane（6 F-diacid）under the action of polyphosphoric acid（PPA）.Theoretical results indicated that 6 F-PBI introduced six fluorine propane structure, aggrandized the gap of polybenzimidazole molecules and the flexibility of molecular chain, thermal stability was better than PBI, has a good dissolving processing performance, will show great potential applications in the field of high temperature proton exchange membrane. 6 F-PBI synthesis is an endothermic reaction, the higher temperature, the greater generated polymer viscosity. The results of calculation were in coincided with the experimental results well.

关 键 词：燃料电池用质子交换膜 半经验PM7 6F-PBI 合成 

分 类 号：O641[理学—物理化学]