Huang Xiao
2002
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Journal
Chemical Research in Chinese Universities
Abstract
With the symmetry being reasonably restricted, the semi empirical method of AM1 MO is used to calculate the geometries of 5,10,15,20 tetrakis(pentafluorophenyl)porphyrin(TF 5PPH 2) and 2,3,7,8,12, 13,17,18 octafluoro 5,10,15,20 tetrakis(pentafluorophenyl)porphyrin(F 28 TPPH 2) and their N protonated diacids(TF 5PPH 2+ 4 and F 28 TPPH 2+ 4) which all are kinds of important porphyrin derivatives. Moreover, the configurational change in protonation process and the probable influence to molecular aggregation conducted by the change are discussed by the means of structure analysis, population analysis and frontier orbital analysis.