First-principles study of the effect of functional groups on polyaniline backbone.
First-principles study of the effect of functional groups on polyaniline backbone.
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官能团对聚苯胺主链影响的第一性原理研究
DOI：
10.1038/srep16907
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发表时间：
2015-11-20
影响因子：
4.6
通讯作者：
Ren TL
中科院分区：
文献类型：
--
作者：
Chen XP;Jiang JK;Liang QH;Yang N;Ye HY;Cai M;Shen L;Yang DG;Ren TL
我们提出了第一原理密度泛函理论研究，重点关注如何通过在聚合物主链上引入合适的取代基来调整聚苯胺的化学和电子性能。对所获得的能垒、反应能和最小能量路径的分析表明，取代材料的质子酸掺杂显着增强了聚苯胺衍生物的化学反应活性。对费米能级、带隙、HOMO和LUMO状态密度的进一步研究表明，这些聚苯胺的非质子化和质子化状态根据官能团的不同而发生不同程度的改变。我们还注意到，化学和电子性质的变化对官能团的极性和大小非常敏感。值得注意的是，这些变化并没有实质性改变聚苯胺固有的化学和电子特性。我们的结果表明，在聚合物主链上引入不同的官能团是获得具有所需性能的定制导电聚合物的有效方法，同时保留其固有性能（例如导电性）。
We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity.