摘要
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。
The degradation and restructuring mechanisms of furan units were investigated by Gaussian software based on the Density Functional Theory （DFT） in this paper. Results show that： （1）The carbon-oxygen bonds on furan ring are active sites during pyrolysis. Therefore, the protection of active carbon-oxygen bonds will be beneficial to improve heat-resistance of furan resin and provide novel ways for modification of furan by ceramic particles. （2）The ring-opening products will change into six-membered carbon rings trough rearrangements. The reservation and transformation of residual resin groups contribute to increase carbon yield ration. （3）The emergence and migration of hydrogen radical are basic characteristic of ring-opening reaction and structural re-arrangement.
出处
《材料研究学报》
EI
CAS
CSCD
北大核心
2012年第2期162-168,共7页
Chinese Journal of Materials Research
基金
国家自然科学基金20874011
教育部留学回国人员科研启动基金[2009]1001号
教育部高等学校博士学科点基金20100092110030资助项目~~
