Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates

Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates

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 act...

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Bibliographic Details
Main Authors: Meijuan Cao, Aijing Gao, Yuanyuan Liu, Yang Zhou, Zhicheng Sun, Yaling Li, Furui He, Luhai Li, Lixin Mo, Ruping Liu, Yumeng Han, Yonggang Yang
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:Catalysts
Subjects:
density functional theory
porphyrin intermediates
ground state
mulliken charge
frontier molecular orbital (fmo)
Online Access:https://www.mdpi.com/2073-4344/10/2/224

Internet

https://www.mdpi.com/2073-4344/10/2/224

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