Abstract
The present work represents chemical preparation, characterization, and crystal structure analysis combined with computational density functional theory; DFT and hirshfeld surface analysis; HSA of 5, 10, 15, 20-tetrakis (4-iodophenyl) porphyrin; H2TIPP. The title compound crystallizes in triclinic crystal system in space group P-1 having half molecule in asymmetric unit cell. Molecular packing seems to be controlled by various molecular interactions and has been put in evident and further addressed by HSA. The geometry obtained displays that the porphyrin core including the pyrrole rings and meso-carbon junction opts a planar geometry. However the phenyl rings containing iodine substituents are twisted from that core plane approximately perpendicular to each other and can be visualized as a slightly distorted propeller. Examining experimental and theoretical geometry confirms strong N_H∙∙∙N intramolecular hydrogen bonding involving in formation of qausi aromatic six membered rings at opposite ends inside the core, other prominent neighboring interaction exhibits interplay of N-H, H-H, C-H, C-I, and I∙∙∙I. Furthermore its quite evident those functional substituents at peripheral groups are quite flexible and directional, which has improved their orientation from one dimensional to 2D and 3D supramolecular architecture. This reflects their greater role as porous solids.
Published Version
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