Environmental Dependency of Weak Attractive Interactions of Polymers and Their Applications to Molecular Design of Polymers

聚合物弱吸引相互作用的环境依赖性及其在聚合物分子设计中的应用

基本信息

批准号：
18350112
负责人：
SASANUMA Yuji
金额：
$ 9.5万
依托单位：
Chiba University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2006
资助国家：
日本
起止时间：
2006 至 2007
项目状态：
已结题

项目摘要

(1) Solution properties of poly (ethylene imine) Light scattering (LS) experiments on poly (ethylene imine) (PEI) have been conducted to find the theta conditions and to evaluate the unperturbed chain dimension. The sample preparation of PEI has been adapted for the LS measurements: after hydrolysis of the precursor polymer, the residual hydrochloric acid was neutralized with ammonia, and PEI thus obtained was purified by dialysis and fractionated. Well-defined Zimm plots were obtained from the ethanol solutions, but the data indicate that PEI chains are aggregated even in dilute solutions. We will continue to search for the theta renditions, for example, by adding inorganic salt (s) into the aqueous solution and analyze the aggregate structure formed in the ethanol solutions.(2) Crystal structure determination by the ab initio molecular orbital (MO) calculations Crystal structures of anhydrous and 0.5- 1.5-, and 2.0-hydrous PEIs have been optimized by ab initio MO calculations with di … More fferent theories and basis sets under three-dimensional periodic boundary conditions. For three polyselenoethers to be mentioned below, the crystal structures were successfully determined, and their electronic structures, electronic properties, and optical properties were predicted.(3) Conformational analysis of polyselenoethers Conformational characteristics of poly (methylene selenide), poly (ethylene selenide), and poly (trimethylene selenide) have been elucidated and discussed by comparison with those of related polyethers and polysulfides, and their crystal structures and physical properties were also characterized; that is, the higher structures and physical properties were predicted from the primary structures.(4) Prediction and characterization of polymers with different heteroatoms Conformations, secondary structures, and crystal structures of poly (ethylene imine-alt-ethylene oxide), poly (ethylene imine-alt-ethylene sulfide), and poly (ethylene oxide-alt-ethylene sulfide) have been predicted and well characterized by abinitio MO calculations and the rotational isomeric state scheme. The above (3) and present studies have afforded actual examples of molecular design for polymers. Less

（1）在聚（乙烯亚胺）（PEI）上进行聚（乙烯亚胺）光散射（LS）实验的溶液特性，以找到theta条件并评估未扰动的链尺寸。 PEI的样品制备已适应LS测量：在前体聚合物水解后，用氨中和残留的盐酸，并通过透析纯化PEI并进行分级。从乙醇溶液中获得了明确定义的ZIMM图，但是数据表明即使在稀溶液中，PEI链也是聚集的。 We will continue to search for the theta renderings, for example, by adding inorganic salt (s) into the aqueous solution and analyze the aggregate structure formed in the ethanol solutions.(2) Crystal structure determination by the ab initio molecular orbital (MO) calculations Crystal structures of anhydrous and 0.5- 1.5-, and 2.0-hydrous PEIs have been optimized by ab initio MO calculations with di … More自由理论和基础设置在三维周期性边界条件下。对于下面要提到的三个多聚烯类，成功确定了晶体结构，并预测了它们的电子结构，电子特性和光学性能。（3）多余烯烃对聚（甲基苯乙烯）的多余烯醇构象分析，由聚（甲基苯基甲基苯基），由乙烯乙烯和聚乙基烯基酯类及其对甲基乙基的相关元素进行了比较）多硫化物及其晶体结构和物理特性也被表征。也就是说，从主要结构中预测了较高的结构和物理特性。（4）多聚体构象，二级结构，二次结构和晶体结构的预测和表征，多聚体构象，二乙烷 - 亚乙烷氧化物），多乙烯亚乙烯亚乙烯亚乙烯 - 甲基乙烯和氧化氧化物氧化透明质氧化物氧化乙烯和氧化氧化物 - 乙烯 - 乙基氧化物 - 乙二醇 - 乙基氧化物 - 乙基乙烯氧化物 - Abinitio MO计算和旋转异构体状态方案。以上（3）和目前的研究为聚合物分子设计提供了实际示例。较少的