Molecular Structural Aspects, Stability, Bonding and Spectroscopic Properties in Sn(IV) Porphyrin Compounds – A Theoretical Investigation

Porphyrin is an important molecule with diverse applications. Similarly, tin compounds are important with applications ranging from industries to biological fields. When tin forms a complex with porphyrin, the resulting hybrid complex is expected to show diverse structural features with potential applications. In fact, tetraethyl phorpyrinatotin is water soluble and possesses anti-cancer activity. Here, we have studied the electronic and geometric structural features and spectroscopic properties of the different tin(IV)porphyrins of the type [SnPX2] where P = porphyrin; X = F (1), Cl (2), Br (3), I (4) were optimized using the DFT method at BP86/TZVP level. The DFT computed molecular geometries, 1H, 13C, and 119Sn nuclear magnetic resonance (NMR) spectroscopy chemical shift values and reactive descriptors are in good agreement with experimentally known or related molecules.