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New Methodological Development for the complete Structural Analysis of Solid Fluoropolymers and Elucidation of the Structure-Properties Relation

固体含氟聚合物完整结构分析和结构-性能关系阐明的新方法发展

基本信息

批准号：
09044145
负责人：
ANDO Isao
金额：
$ 3.39万
依托单位：
TOKYO INSTITUTE OF TECHNOLOGY
依托单位国家：
日本
项目类别：
Grant-in-Aid for international Scientific Research
财政年份：
1997
资助国家：
日本
起止时间：
1997 至 1998
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-09044145/
关键词：
solid state NMR fluoropolymer NMR chemical shift structure electronic state Tight-binding Mo ab initio mo 19FNMR

项目摘要

In polymer science and technology, the advanced development of various polymer materials which ideal properties and functions is desired. The substitution of fluorine atoms into polymers leads to developments for new polymers with excellent properties and functions. To achieve this, the close relationship between physical properties and molecular structure and dynamics must be clarified precisely. Therefore, powerful techniques are required for the elucidation of this relationship. One of these is solid state NMR.From such a background, we have studied some new methodologies for analyzing exact molecular structure and dynamics of the polymers by new techniques of NMR measurements and sophisticated NMR chemical shift calculation on the basic quantum chemical method. Ando, Kurosu and Webb have developed new theoretical methods for calculating NMR chemical shift of polymer crystal with three-dimensional and structural periodicity with the ab initio MO(molecular orbital) framework, and also of model molecules with the high-level ab initio MO framework. These have been successfully applied to various kinds of polymers. On the other hand, Harris and Ando have developed new NMR techniques for elucidating structure and dynamics of fluoropolymers and other polymers in the solid state. By using these techniques we have successfully elucidated the structure and dynamics of the polymers in the solid state. From these results, the international joint research work leads to fruitful results for polymer science and technology.

在高分子科学与技术中，人们迫切希望开发出各种性能和功能理想的高分子材料。将氟原子取代到聚合物中导致开发具有优异性能和功能的新聚合物。为了实现这一点，必须精确地阐明物理性质与分子结构和动力学之间的密切关系。因此，需要强大的技术来阐明这种关系。在此背景下，我们研究了基于量子化学基本方法的NMR测量和NMR化学位移计算新技术，用于精确分析聚合物分子结构和动力学的新方法。Ando、Kurosu和Webb发展了新的理论方法，用于计算具有三维结构周期性的高分子晶体的从头算分子轨道（ab initio MO）框架的NMR化学位移，以及计算具有高级从头算分子轨道框架的模型分子的NMR化学位移。这些已成功地应用于各种聚合物。另一方面，Harris和Ando开发了新的NMR技术，用于阐明固态含氟聚合物和其他聚合物的结构和动力学。通过使用这些技术，我们已经成功地阐明了在固态的聚合物的结构和动力学。从这些成果中，国际联合研究工作为高分子科学和技术带来了丰硕成果。