Structural effects of meso-halogenation on porphyrins

The use of halogens in the crystal engineering supramolecular porphyrin assemblies has been a topic strong interest over past decades. With this mind we have characterized series direct meso-halogenated porphyrins using single X-ray crystallography. This is accompanied by detailed conformational analysis all deposited CSD. In study used Hirshfeld fingerprint plots together with normal-coordinate structural decomposition and determined structures to elucidate conformation, present intermolecular interactions, compare respective contacts within crystalline architectures. Additionally, density functional theory calculations determine structure several halogenated porphyrins. contrasts existing gives method characterize samples that are difficult crystallize. By methods outlined above were able deduce impact meso halogen on porphyrin, for example, meso-halogenation dependent type alternate substituents when forming assemblies. Furthermore, designed predict conformation porphyrins, without need crystallization, DFT high degree accuracy.