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Citation: CHEN Hua-Bin, ZHANG Xiao-Hui, GONG Li-Zhen, HE Jing, XU Xuan, XU Zhi-Guang, LIU Hai-Yang. Effect of β-Substituents on the Electronic Absorption Spectra of Manganese(V)-oxo Corrole Complexes[J]. Acta Physico-Chimica Sinica, ;2016, 32(8): 1983-1989. doi: 10.3866/PKU.WHXB201604222 shu

Effect of β-Substituents on the Electronic Absorption Spectra of Manganese(V)-oxo Corrole Complexes

1.
Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, 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: 11 January 2016
Revised Date: 20 April 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21171057, 21275057, 21371059) and Natural Science Foundation of Guangdong Province, China (S2012010008763).

Time-dependent density functional theory (TDDFT) calculations using the B3LYP method were used to investigate the effect of β-substituents on the electronic absorption spectra of a series of manganese(V)-oxo corrole complexes. The geometries, frontier molecular orbitals, and energies of the complexes were analyzed. The calculated results indicate that the steric effect of the β-substituents is the factor controlling the red-shift of the Soret bands and Q bands in these complexes. The sterically hindered β-substituents cause twisting of the corrole ring structure, which leads to reduced orbital energy gaps and a red-shift of the Soret bands and Q bands.
- Manganese(V)-oxo corrole,
- Electronic absorption spectrum,
- TDDFT,
- Substituent
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