Synthesis of Functional Phenolic Resins and Analysis of Their Formation Reaction by Computer

功能酚醛树脂的合成及其生成反应的计算机分析

基本信息

批准号：
62550668
负责人：
ISHIDA Shinichiro
金额：
$ 1.15万
依托单位：
KANAZAWA UNIVERSITY
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (C)
财政年份：
1987
资助国家：
日本
起止时间：
1987 至 1988
项目状态：
已结题

项目摘要

The synthesis, the reaction mechanisms and the solution properties of the phenolic resins were studied and the following results were obtained.1. The synthetic method of calixarene, the cyclic phenolic oligomer, in high yield and in high selectivity were established. By the esterification and the etherification and by the bonding into acrylic resin and epoxy resin, calixarene became widely applicable. The host-guest interaction of calixarene for organic molecules and the structure of their clathrate complexes were discussed.2. The formation reaction of the phenolic resin in early stage is so complex that some elemental reactions had to be considered. Since it is impossible to obtain the rate of each elemental reaction by usual organic technique, our computer simulation method was successfully applied.3. The phenolic resins whose molecular structures were definite were prepared to discuss the molecular conformation in solution. At first, temperatures for some phenolic resin-solvent systems were determined from phase equilibrium measurements, and then the molecular conformation in a good solvent and in a slovent were discussed. It was known that the molecules of the phenolic resins shrink considerably because of the contribution of the intramolecular hydrogen bonding between phenolic hydroxyl groups and the branching, and therefore, acetylated o-cresol resin which has not any phenolic hydroxyl groups and any branches behave as an unperturbed chain in condition.

研究了酚醛树脂的合成，反应机理和溶液特性，并获得了以下结果。1。建立了高产量和高选择性的钙环苯乙烯，环状酚类低聚物的合成方法。通过酯化和醚化以及粘结到丙烯酸树脂和环氧树脂的结合，钙甲烯富含广泛适用。讨论了Calixarene对有机分子的宿主 - 获取相互作用及其封闭酸盐复合物的结构。2。早期酚醛树脂的形成反应是如此复杂，以至于必须考虑一些元素反应。由于不可能通过通常的有机技术获得每个元素反应的速率，因此我们的计算机仿真方法成功地应用了3。准备分子结构的酚醛树脂已准备好讨论溶液中的分子构象。首先，通过相位平衡测量确定某些酚类树脂溶剂系统的温度，然后讨论了良好的溶剂和slovent中的分子构象。众所周知，酚醛树脂的分子大大收缩，因为酚类羟基和分支之间的分子内氢键的贡献，因此，乙酰化的o-cresol树脂没有任何酚类羟基，并且任何分支在条件下都没有任何分支。