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Thermal stability of phenolic resin: new insights based on bond dissociation energy and reactivity of functional groups

机译：酚醛树脂的热稳定性：基于债券解离能的新见解和官能团的反应性

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摘要

Density functional theory (DFT) was applied to model molecules of phenolic resin (PR) to interpret the relationship between the atomistic structure and thermal properties of the cured PR. The bond dissociation energy (BDE) of C-C (in methylene bridges) and C-O bonds (in hydroxyls), as well as the Fukui function of hydroxyl, benzene and methylene groups, were calculated. The isomers of bisphenol-F and the methyl substituents have a slight effect on the BDEs of C-C and C-O bonds, while the oxidized structures, such as p-benzoquinone and aldehyde groups, lead to a drastic decrease in the C-C bond BDEs. The high reactivity of the carbon atoms in the benzene groups and the oxidized structures results in an increased possibility of being attacked by free radicals and protects the methylenes from being attacked, but it will also lead to ring-opening reactions and weight loss. These results provide a great opportunity to understand the relationship between the atomistic structure and the thermal stability of the cured PR, which plays a pivotal role in the design and optimization of thermal stable polymers.
机译：密度函数理论（DFT）应用于酚醛树脂（PR）的模型分子，以解释固化PR的原子结构和热性质之间的关系。计算C-C（亚甲基桥）和C-O键（在羟基中）的粘合解离能（BDE）以及羟基，苯和亚甲基的福利函数。双酚-F的异构体和甲基取代基对C-C和C-O键的BDE具有轻微影响，而氧化结构，例如对苯醌和醛基，导致C-C键BDES的急剧下降。苯基中碳原子的高反应性和氧化结构导致通过自由基攻击的可能性增加，并保护甲基免受攻击，但也将导致开环反应和体重减轻。这些结果提供了了解理解原子结构与固化PR的热稳定性之间的关系，这在热稳定聚合物的设计和优化中起着枢转作用。

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  • 来源
    《RSC Advances》 |2016年第60期|共10页
  • 作者

    Bian Cheng; Wang Shujuan; Liu Yuhong; Jing Xinli;

  • 作者单位

    Xi An Jiao Tong Univ Dept Appl Chem Sch Sci 28 Xianning West Rd Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Dept Appl Chem Sch Sci 28 Xianning West Rd Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Dept Chem Engn Sch Chem Engn &

    Technol 28 Xianning West Rd Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Dept Appl Chem Sch Sci 28 Xianning West Rd Xian 710049 Shaanxi Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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