Theoretical Studies on the Structural Change of the N'-Protonated Tetraphenylporphyrin(Ⅱ) The Effects of the Substituting Groups Fluorines

Abstract

Abstract: With the symmetry being reasonably restricted, the semi empirical method of AM1 MOis used to calculate the geometries of 5, 10, 15, 20-tetrakis(pentafluorophenyl)porphyrin(TF₅PPH₂) and 2, 3, 7, 8, 12, 13, 17, 18 octafluoro 5, 10, 15, 20-tetrakis(pentafluorophenyl)porphyrin(F₂₈TPPH₂) and their Nprotonated diacids(TF₅PPH₄²⁺ and F₂₈ TPPH₄²⁺) 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.

Key words: Tetrakis(pentafluorophenyl)porphyrin(TF₅-PPH₂), 2,3,7,8,12,13,17,18 Octafluoro₅,10,15,20-tetrakis(pentafluorophenyl)porphyrin(F₂₈ TPPH₂), N Protonated diacids, Configurational change

CLC Number:

O641.1

TrendMD:

HUANG Xiao-Fen, MA Si-Yu, LIU Ruo-Zhuang . Theoretical Studies on the Structural Change of the N'-Protonated Tetraphenylporphyrin(Ⅱ) The Effects of the Substituting Groups Fluorines[J]. Chem. J. Chinese Universities, 2002, 23(8): 1562.

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Theoretical Studies on the Structural Change of the N'-Protonated Tetraphenylporphyrin(Ⅱ) The Effects of the Substituting Groups Fluorines

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