The structure and synthesis of organic crystalline polymers: hints from ab initio computation†,CrystEngComm

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The structure and synthesis of organic crystalline polymers: hints from ab initio computation†
CrystEngComm ( IF 2.6 ) Pub Date : 2018-06-13 00:00:00 , DOI: 10.1039/c8ce00595h
V. V. Brazhkin _{1,

2,

3} , N. A. Nikolaev _{1,

2,

3} , Y. M. Shulga _{3,

4,

5} , Y. B. Lebed _{2,

3,

6} , M. V. Kondrin _{1,

2,

3}

Affiliation

We consider different structures, which can be obtained by the polymerization of aromatic organic molecules under high pressures and high temperatures. The properties of these phases were analyzed by first principles computations. The calculated optical absorption spectra demonstrate complicated structures for the obtained phases. We discuss the possible synthesis of 3-dimensional hydrocarbon polymers and evaluate the stability of the structures obtained by the polymerization of the nitrogen containing molecules pyridine and hydrogen cyanide. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to the production of possible energy storage and conversion devices. High-pressure synthesis might serve as a useful hint for the production of these structures and their functionalized analogs by means of wet chemical synthesis.

中文翻译：

有机结晶聚合物的结构和合成：从头算计算得出的提示†

我们考虑了不同的结构，这可以通过在高压和高温下芳族有机分子的聚合来获得。通过第一性原理计算分析了这些阶段的性质。计算得到的光吸收光谱证明了所获得的相的复杂结构。我们讨论了3维烃类聚合物的可能合成方法，并评估了通过含氮分子吡啶和氰化氢的聚合反应获得的结构的稳定性。这些2D和3D共价键合的有机聚合物及其功能化可以为可能的能量存储和转换设备的生产铺平道路。

更新日期：2018-06-13

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