An anomalous spin-polarization mechanism in high-spin manganese(III) porphyrin complexes.
Confluence of NMR for paramagnetic molecules and the complementary density functional theory calculations reveals an anomalous spin-polarization mechanism that is maximized in high-spin d(4) complexes. It is critical to realize this mechanism to correctly rationalize the spin-density distribution around the porphyrin macrocycle.
Cheng
Ru-Jen
RJ
Department of Chemistry, National Chung-Hsing University, Taichung, Taiwan 402, Republic of China. rjcheng@mail.nchu.edu.tw
Chang
Shu-Hao
SH
Hung
Kuo-Cheng
KC