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Volume 10
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10.3390/catal10020224
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Article

Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates

by
Meijuan Cao
1,
Aijing Gao
1,
Yuanyuan Liu
2,3,
Yang Zhou
2,3,*,
Zhicheng Sun
1,*,
Yaling Li
1,
Furui He
2,3,
Luhai Li
1,*,
Lixin Mo
1,
Ruping Liu
1,
Yumeng Han
1 and
Yonggang Yang
1
1
Beijing Engineering Research Center of Printed Electronics, Beijing Institute of Graphic Communication, Beijing 102600, China
2
School of Chemical Engineering, Technology, Hainan University, Haikou, Hainan 570228, China
3
Key Laboratory of Advanced Materials of Tropical Island Resources of Ministry of Education, Hainan University, Haikou, Hainan 570228, China
*
Authors to whom correspondence should be addressed.
Catalysts 2020, 10(2), 224; https://doi.org/10.3390/catal10020224
Submission received: 15 December 2019 / Revised: 31 January 2020 / Accepted: 5 February 2020 / Published: 13 February 2020
(This article belongs to the Special Issue Recent Developments on Catalysis by Metalloporphyrins and Analogues)
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Abstract

Metalloporphyrins have attracted great attention in the potential application of biomimetic catalysis. Especially, they were widely investigated as green catalysts in the chemical oxidation of various hydrocarbons through the catalytic activation of molecular oxygen. The structural properties of active central metal ions were reported to play a decisive role in catalytic activity. However, those delicate structural changes are difficult to be experimentally captured or elucidated in detail. Herein, we explored the electronic structural properties of metalloporphyrins (metal porphyrin (PMII, PMIIICl)) and their corresponding catalytically active intermediates (metal(III)-peroxo(PMIII-O2), metal(III)-hydroperoxo(PMIII-OH), and metal(IV)-oxo(PMIV=O), (M=Fe, Mn, and Co)) through the density functional theory method. The ground states of these intermediates were determined based on the assessment of relative energy and the corresponding geometric structures of ground states also further confirmed the stability of energy. Furthermore, our analyses of Mulliken charges and frontier molecular orbitals revealed the potential catalytic behavior of reactive metalloporphyrin intermediates.
Keywords: density functional theory; porphyrin intermediates; ground state; Mulliken charge; frontier molecular orbital (FMO) density functional theory; porphyrin intermediates; ground state; Mulliken charge; frontier molecular orbital (FMO)

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MDPI and ACS Style

Cao, M.; Gao, A.; Liu, Y.; Zhou, Y.; Sun, Z.; Li, Y.; He, F.; Li, L.; Mo, L.; Liu, R.; et al. Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates. Catalysts 2020, 10, 224. https://doi.org/10.3390/catal10020224

AMA Style

Cao M, Gao A, Liu Y, Zhou Y, Sun Z, Li Y, He F, Li L, Mo L, Liu R, et al. Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates. Catalysts. 2020; 10(2):224. https://doi.org/10.3390/catal10020224

Chicago/Turabian Style

Cao, Meijuan, Aijing Gao, Yuanyuan Liu, Yang Zhou, Zhicheng Sun, Yaling Li, Furui He, Luhai Li, Lixin Mo, Ruping Liu, and et al. 2020. "Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates" Catalysts 10, no. 2: 224. https://doi.org/10.3390/catal10020224

APA Style

Cao, M., Gao, A., Liu, Y., Zhou, Y., Sun, Z., Li, Y., He, F., Li, L., Mo, L., Liu, R., Han, Y., & Yang, Y. (2020). Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates. Catalysts, 10(2), 224. https://doi.org/10.3390/catal10020224

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