Spin polarization effects on O2 dissociation from heme-O 2 adduct
We consider singlet and triplet iron-porphyrin-O2 (FeP-O 2) adducts to investigate spin polarization effects on the FeP-O 2 interaction using ab initio calculations based on density functional theory (DFT). The presence of the imidazole (Im) ligand induces spin polarization from O2 to Fe in the trip...
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| Main Authors: | , , |
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| Format: | text |
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Animo Repository
2005
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| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/3992 |
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| Institution: | De La Salle University |