Calculable results: Complex density functional calculations and spin distribution analyses have been performed for planar and saddled iron(III) porphyrin complexes (see picture). The spin populations and the extent of the interactions between the metal and the porphyrin orbitals were determined, which can explain the large change of meso-carbon atom chemical shifts observed for different porphyrin ligands.
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.