Spin polarization effects on O2 dissociation from heme-O 2 adduct

• Main Authors: Tsuda, Muneyuki, Diño, Wilson Agerico, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2005
• Subjects: Iron; Porphyrins; Oxygen; Heme; Hemoglobin; Imidazoles; Proton exchange membrane fuel cells; Cathodes; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3992
• Institution: De La Salle University

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...