Researchers from the Department of Chemistry Petar Šutalo, Mateja Pisačić, Ivana Biljan and Ivan Kodrin have published the scientific publication Benzene and triazine-based porous organic polymers with azo, azoxy and azodioxy linkages: a computational study in the prestigious journal CrystEngComm (IF 3,756).
The structural and adsorption properties of new functional porous organic materials that may find application in selective binding of greenhouse gases were investigated using computational chemistry methods. In this research, we investigated the effects of benzene and triazine-based trigonal building blocks and different nitrogen-nitrogen linkages (azo/azoxy/azodioxy) on the formation of AA and AB two-dimensional frameworks and their ability to adsorb CO2 and N2. We have made a comparison of the results obtained by several complementary methods and proposed a methodology for testing the structural and adsorption properties of porous organic materials with nitrogen-nitrogen linkages which could be successfully applied to similar porous materials. The calculated binding energies and electrostatic potential values were compared with the results of periodic DFT calculations and GCMC simulations. Two-dimensional systems with azodioxy and azoxy linkages seem to be promising candidates for the future development of new advanced porous organic materials capable of selective binding of CO2 over N2.
The research was supported by Croatian Science Foundation within the project From nitrogen-containing aromatic compounds to new functional organic-based materials (FunMaterials, IP-2020-02-4467).