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用密度泛函B3LYP／STO-3G*和B3LYP／6-311+(2d,2p)量子化学计算方法对两个铁卟啉分子FePCI和Fe(TPP)Cl进行了几何结构优化和单点计算研究,根据计算结果对这两个铁卟啉分子的结构、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密度由Fe原子向卟啉环转移,同时有部分电子由卟啉环向Fe原子迁移。对它们的分子轨道结构也做了详细的讨论,根据计算的相关数据和分子轨道特征分析了铁卟啉活性中心的性质并讨论了其催化活化分子O2的机理,为氯化铁卟啉活化氧催化相关有机分子氧化反应机理研究提供了理论基础。
The geometrical structures and single point calculations of two iron porphyrin molecules, FePCI and Fe (TPP) Cl, were carried out using the B3LYP / STO-3G * and B3LYP / 6-311 + (2d, 2p) , The structure, charge density and spin density distribution of these two iron porphyrin molecules are analyzed in detail according to the calculation results. The data show that part of the spin density is transferred from the Fe atom to the porphyrin ring, and at the same time some of the electrons are formed by the porphyrin Ring to the Fe atom migration. Their molecular orbital structures were also discussed in detail. Based on the calculated data and molecular orbital characteristics, the properties of the active center of the iron porphyrin were analyzed and the mechanism of its catalytic activation of O2 was discussed. Catalytic oxidation of organic molecules related mechanism provides a theoretical basis.