Theoretically optimized geometry based qualitative explanations for the 1H NMR and voltammetry behaviors of [Mg(OBTTAP)]

PM3 and DFT calculations have been used to obtain fully optimized geometries of [Mg(OBTTAP)] (where, OBTTAP = octakis(benzylthiotetraazaporphyrin)). Both methods gave Mg-TAP structural features that are in agreement with the crystallographic data on analogous methylthio compounds. The position of the –S–CH2C6H5 vis-à-vis the M-TAP core in the PM3 optimized geometry was used to qualitatively explain 1H NMR signals and the electro-oxidation behavior of complex in cyclic voltammetry.