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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。
Based on the density functional theory, the theoretical analysis of the elementary reaction mechanism was carried out for the ring-opening cleavage of the furan ring furan ring structural unit and the structural reorganization into carbon. The results showed that: (1) The carbon-oxygen bond on the furan ring is a ring-opening site for cleavage. The protection of the carbon-oxygen active bond helps to raise the heat-resistant temperature of the furan resin and is favorable for the optimization of the ceramic-modified filler. (2) After furan cleavage cleavage, the cleavage residue rapidly reorganized into a more stable six-membered carbocyclic ring. The retention and transformation of cleavage residues help to improve the residual carbon rate. (3) The generation and migration of hydrogen radicals are the basic features in the open-loop cleavage of furan ring and the structural reorganization.