Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (8): 1983-1989.doi: 10.3866/PKU.WHXB201604222

• ARTICLE • Previous Articles     Next Articles

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

Hua-Bin CHEN1,Xiao-Hui ZHANG1,Li-Zhen GONG1,Jing HE1,Xuan XU1,Zhi-Guang XU1,*(),Hai-Yang LIU2,*()   

  1. 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:2016-01-11 Published:2016-07-29
  • Contact: Zhi-Guang XU,Hai-Yang LIU;


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.

Key words: Manganese(Ⅴ)-oxo corrole, Electronic absorption spectrum, TDDFT, Substituent


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