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Citation: LIU Hai-Yang, LI Li, YING Xiao, WANG Xiang-Li, XU Zhi-Guang, LIAO Shi-Jun, CHANG Chi-Kwong. DFT Calculations on Manganese(III)5,10,15-Tris(pentafluorophenyl)-Corrole[J]. Acta Physico-Chimica Sinica, ;2008, 24(09): 1602-1608. doi: 10.3866/PKU.WHXB20080913 shu

DFT Calculations on Manganese(III)5,10,15-Tris(pentafluorophenyl)-Corrole

1.
Department of Chemistry, South China University of Technology, Guangzhou 510641, P. R. China; Department of Chemistry, The Hong Kong University of Science and Technology, Hong Kong, P. R. China; Department of Applied Physics, South China University of Technology, Guangzhou 510641, P. R. China; School of Chemistry and Environment, South China Normal University, Guangzhou 510631, P. R. China

Received Date: 10 March 2008
Available Online: 26 June 2008

Geometries of manganese (III) 5,10,15-tris(pentafluorophenyl) corrole (TPFC)MnIII and its imidazole axial binding adduct (TPFC)MnIII(Im) were optimized by using DFT(UB3LYP) method at 6-31G* basis set level. Calculation results indicated that (TPFC)MnIII and (TPFC)MnIII(Im) had the same spin state (s=2) in their ground states. (TPFC) MnIII had a plane structure, whileMn atomin (TPFC)MnIII(Im) was above the corrole N4mean plane 0.02734 nm. NBOanalysis showed that the electronic configuration of centralMn atomin (TPFC)MnIII and (TPFC)MnIII(Im) was (dxz)1(dyz)1(dz2 )1(dx2-y2)1(dxy)0. The energies of frontier orbitals of (TPFC)MnIII(Im) were significantly higher than those of (TPFC)MnIII, and the Mn-imidazole d-pπ bonding could be found from β-(LUMO+3) obital of (TPFC)MnIII(Im). In addition, electronic spectra of (TPFC)MnIII and (TPFC)MnIII(Im) were calculated by using TD-UB3LYP/6-31G* method, and it could be found that Q band had more“four-orbital”characters than B band. CT band of (TPFC)MnIII was mainly contributed from β-(HOMO-1) to β-(LUMO+5) and β-HOMO to β-(LUMO+4) transitions, and CT band of (TPFC)MnIII(Im) was mainly contributed from β-(HOMO-1) to β-(LUMO+3) and β-HOMO to β-(LUMO+4) transitions.
- Manganese (III) corrole; Axial ligand; Imidazole; DFT; Electronic spectrum
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