Paramagnetic NMR Shifts for Saddle-Shaped Five-Coordinate Iron(III) Porphyrin Complexes with Intermediate-Spin Structure


  • We thank Prof. Ru-Jen Cheng for numerous valuable suggestions. This work was supported by funds from the Department of Chemistry, The National Center for High-Performance Computing, National Chung Hsing University, and by a grant from the National Science Council (NSC 100-2113-M-005-009-MY2).


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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.