The structure and synthesis of organic crystalline polymers: hints from ab initio computationElectronic supplementary information (ESI) available: CIF with structures of proposed. See DOI: 10.1039/c8ce00595h

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. The optical properties and structures of extended covalently bonded hydrocarbon polymers were studied by the DFT method and compared with experimental data.