An anomalous spin-polarization mechanism in high-spin manganese(III) porphyrin complexes |
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| Authors: | Cheng Ru-Jen Chang Shu-Hao Hung Kuo-Cheng |
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| Affiliation: | Department of Chemistry, National Chung-Hsing University, Taichung, Taiwan 402, Republic of China. rjcheng@mail.nchu.edu.tw |
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| Abstract: | ![]()
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. |
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