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OALib Journal期刊
ISSN: 2333-9721
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呋喃裂解开环及结构重组成碳过程的理论计算
Keywords: 有机高分子材料,呋喃,开环裂解,结构重组,gaussian03
Abstract:
？基于密度泛函理论,对呋喃树脂呋喃环结构单元的开环裂解、以及结构重组成碳过程进行了基元反应机理的理论解析。结果表明:(1)呋喃环上的碳氧键是开环裂解活性部位。对碳氧活性键的保护有助于提高呋喃树脂的耐热温度,有利于陶瓷改性填料的优化。(2)呋喃裂解开环后,裂解残基迅速重组为更稳定的六员碳环。裂解残基的挽留与转化,有助于提高残碳率。(3)氢自由基的产生、迁移,是呋喃环开环裂解、以及结构重组过程中的基本特点。
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