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Structure and the way to synthesis of organic crystalline polymers: Hints from the ab-initio computation

Abstract

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

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Publication details

The article was received on 13 Apr 2018, accepted on 11 Jun 2018 and first published on 13 Jun 2018


Article type: Paper
DOI: 10.1039/C8CE00595H
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Structure and the way to synthesis of organic crystalline polymers: Hints from the ab-initio computation

    V. Brazhkin, N. A. Nikolaev, Y. M. Shulga, Y. B. Lebed and M. Kondrin, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE00595H

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