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用密度泛函B3LYP／STO-3G*和B3LYP／6-31G*方法对血红素模拟物分子铁卟啉分子Fe(TPP)Cl和Fe(TPPF20)Cl进行了几何结构优化和单点能量计算,对它们的分子轨道、电荷密度和自旋密度分布做了详细分析．数据表明,有部分自旋电子由Fe原子向卟啉环转移,同时有部分自旋与Fe原子3d轨道上单电子自旋相反的电子由卟啉环向Fe原子迁移．两个铁卟啉分子的最高占有轨道结构相似,电子和自旋在卟啉环与Fe原子之间的转移是由于Fe-卟啉环间的π键和σ键相互作用引起的,氯化四全氟代苯基铁卟啉分子中的这种转移更强一些、稳定性更强一些．另外,还根据分子轨道对称性讨论了催化活化分子O2的机理．
Geometrical optimization and single-point energy calculations of the hemin-based molecular iron porphyrin molecules Fe (TPP) Cl and Fe (TPPF20) Cl were carried out using density functional B3LYP / STO-3G * and B3LYP / 6-31G * Their molecular orbital, charge density and spin density distribution were analyzed in detail. The data show that some of the spintrons migrate from the Fe atom to the porphyrin ring, while some of the electrons that spin in the opposite direction to the single electron spin on the 3d orbital of the Fe atom migrate from the porphyrin ring to the Fe atom. The highest occupied orbital structure of the two iron porphyrin molecules is similar. The transfer of electrons and spins between the porphyrin ring and the Fe atom is due to the π-bond and σ-bond interactions between the Fe-porphyrin rings. This transfer of perfluorinated phenyl iron porphyrin molecules is stronger and more stable. In addition, the mechanism of the catalytic activation of the molecule O2 is also discussed based on the orbital symmetry.