Influence of the substitution position in the tetratopic building blocks on the self-assembly process

•DFT and MP2 calculations reveals two different conformations of chemical compounds.•We propose the theoretical model for tetra-substituted compounds.•We evaluate structural parameters to characterize obtained supramolecular framerworks. Self-assembled structures formed by chemical compounds with allowed internal rotations can form various ordered phases depending on the conformation. Using classical molecular dynamics and quantum calculations for tetraphenyl derivatives with different substitutions in X and Y positions (either hydroxyl or carboxyl group), we have investigated the formation of ordered structures depending on the substitution and molecular conformation. Our paper shows that certain functional groups have a big impact on the self-assembly process. We have found that those molecules can form different phases among which the most interesting seems to be Archimedean tiling. The obtained ordered networks have been characterized by radial distribution functions, cluster analysis, and two-dimensional structure factors.