Citation: ZHANG Xiao-Hui, XU Zhi-Guang, NG Li-Zhen, XU Xuan, SHEN Gui-Xian, CHEN Hua-Bin, LIU Hai-Yang. Stability of trans-Dioxo Manganese(V) Corrole Complex[J]. Acta Physico-Chimica Sinica, ;2015, 31(6): 1069-1076. doi: 10.3866/PKU.WHXB201504022 shu

Stability of trans-Dioxo Manganese(V) Corrole Complex

1.
1 School of Chemistry and Environment, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, South China Normal University, Guangzhou 510006, P. R. China;
2 Department of Chemistry, South China University of Technology, Guangzhou 510641, P. R. China

Received Date: 2 February 2015
Available Online: 2 April 2015
Fund Project: 国家自然科学基金(21171057, 21275057, 21371059) (21171057, 21275057, 21371059)广东省自然科学基金(S2012010008763)资助项目 (S2012010008763)

The stability of anionic trans-dioxo manganese(V) corrole complex and the protonated species structure were investigated using density functional theory (DFT) with B3LYP method. The calculation results show that trans-dioxo manganese(V) corrole complex has one σ and two π orbitals in its O=Mn=O bonds, which are composed of the d orbital of the manganese atom and p orbitals of the two oxygen atoms. Enhancement of the electron-withdrawing ability of substituents results in a decrease in the O=Mn=O bond lengths, and shifts the O=Mn=O Raman stretching vibration to a higher wavenumber. On protonation, one of the axial oxygen atoms gains two protons and is transformed into a water molecule. The manganese atom then cannot hold water tightly to form effective coordination bonds with water. This results in irreversible protonation of the trans-dioxo manganese(V) corrole complex, which leads to formation of an oxomanganese (V) corrole complex.
- Density functional theory,
- trans-Dioxo manganese(V) corrole complex,
- Stability,
- Protonation
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