The correlation between the ionic degree of covalent bond comprising polymer main chain and the ionic yield due to mechanical fracture.
The correlation between the ionic degree of covalent bond comprising polymer main chain and the ionic yield due to mechanical fracture.
复制标题
构成聚合物主链的共价键的离子度与由于机械断裂而产生的离子产率之间的相关性。
DOI：
10.1016/j.polymer.2014.02.056
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发表时间：
2014
期刊：
影响因子：
4.6
通讯作者：
T. Iwata
中科院分区：
文献类型：
--
作者：
M. Sakaguchi;M. Makino;T. Ohura;T. Iwata
在77 K的真空中，对聚合物材料的机械力由于构成聚合物主链的共价键的均相和非均相断裂而产生机械自由基、机械阴离子和机械阳离子。通过计算“绝对ΔMulliken原子电荷”来估计共价键的离子度，所述绝对Δ Mulliken原子电荷被定义为构成聚合物主链的共价键的两个相邻原子的Mulliken原子电荷之间的差。共价键的离子产率随着ΔMulliken原子绝对电荷的增加而增加。用ΔMulliken原子的绝对电荷量得到了离子产率的经验公式，表明离子产率可以由其化学结构估算。
The mechanical force to polymeric materials in vacuum at 77 K produces mechano radicals, mechano anions and mechano cations due to homogeneous and heterogeneous scissions of the covalent bonds comprising polymer main chain. The ionic degree of the covalent bond was estimated by calculating the “absolute ΔMulliken atomic charge,” which was defined as the difference between the Mulliken atomic charges of the two adjacent atoms comprising the covalent bond of the polymer main chain. The ionic yield of the covalent bond increased with increasing the absolute ΔMulliken atomic charge. The empirical formula for the ionic yield was obtained with the absolute ΔMulliken atomic charge, and indicates that the ionic yield could be estimated from its chemical structure.