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材料研究学报  2012, Vol. 26 Issue (2): 162-168    
  研究论文 本期目录 | 过刊浏览 |
呋喃裂解开环及结构重组成碳过程的理论计算
季慧玲1, 袁宏观1,  蒋南2, 王继刚1
1.东南大学材料科学与工程学院 江苏省先进金属材料重点实验室  南京 211189
2.南京医科大学药学院 南京 210029
Theoretical Investigation on the Degradation Mechanism of Furan Ring and Restructuring of the Fragmental Units
JI Huiling1,  YUAN Hongguan1,  JIANG Nan2,  WANG Jigang1
1.Jiangsu Key Laboratory of Advanced Metallic Materials, School of Materials Science and Engineering, Southeast University, Nanjing 211189
2.School of Pharmacy, Nanjing Medial University, Nanjing 210029
引用本文:

季慧玲 袁宏观 蒋南 王继刚. 呋喃裂解开环及结构重组成碳过程的理论计算[J]. 材料研究学报, 2012, 26(2): 162-168.
, , . Theoretical Investigation on the Degradation Mechanism of Furan Ring and Restructuring of the Fragmental Units[J]. Chin J Mater Res, 2012, 26(2): 162-168.

全文: PDF(914 KB)  
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。
关键词 有机高分子材料呋喃开环裂解结构重组Gaussian 03    
Abstract: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.
Key wordsorganic polymer materials    furan    degradation    restructuring    gaussian 03
收稿日期: 2011-12-19     
ZTFLH: 

TB324

 
基金资助:

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号以及教育部高等学校博士学科点基金20100092110030资助项目。

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