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Density Functional Theory Investigation on Five-coordinated Iron Porphyrin Compounds

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DOI: 10.23977/analc.2023.020104 | Downloads: 13 | Views: 268


Yikun Zhou 1,2, Xianqiang Chen 1,3, Jie Zheng 1, Jing Huang 1,3


1 Fujian Provincial Key Laboratory of Ecology-Toxicological Effects and Control for Emerging Contaminants, College of Environmental and Biological Engineering, Putian University, Putian, Fujian, 351100, China
2 College of Chemical Engineering, Huaqiao University, Xiamen, Fujian, 361021, China
3 Key Laboratory of Ecological Environment and Information Atlas, Fujian Provincial University, Putian, Fujian, 351100, China

Corresponding Author

Jing Huang


This manuscript focuses on the quantum chemistry of five-coordinated iron porphyrin compounds [Fe (TiPrP) X] (X=F,Cl,I). Iron porphyrins are the core structures of heme enzymes, such as cytochrome P450 monooxygenase, peroxidase or catalase, whose active centers are iron porphyrin structures. The synthetic metalloporphyrin model has been widely applied to the study of mechanisms and intermediates of heme enzyme-related biological reactions, and metalloporphyrin catalysis provides new synthetic methods for important chemicals. In this paper, the geometric configuration of selected molecules was optimized using Gaussian 09 software. The geometric configuration optimization process was calculated using the heterogeneous density generalized theory B3LYP. To better investigate the electronic structure and orbital distribution of [Fe(TiPrP) X] (X=F,Cl,I), based on the molecular structure of the previous step, the Sddall basis group and Sddall pseudopotential were used for the Fe atoms and the all-electron 6-311G++(d,p) basis group was used for the rest of the atoms.


Penta-coordinated iron porphyrins, Fluorinated porphyrins, Electronic structure


Yikun Zhou, Xianqiang Chen, Jie Zheng, Jing Huang, Density Functional Theory Investigation on Five-coordinated Iron Porphyrin Compounds. Analytical Chemistry: A Journal (2023) Vol. 2: 25-32. DOI:


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