Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (2): 195-200.

Original Articles

### 四吡啶基卟啉质子化结构变化研究 Ⅱ.m - 甲基吡啶基的取代 基效应

1. 北京师范大学化学系.北京(100875)
• 发布日期:2001-02-15

### Studies on the structural change of the N-protonated tetrapyridylporphine Ⅱ. the effects of the substituting group meso- (p-methylpyridyl)

Ma Siyu;Wang Juan

1. Beijing Normal Univ., Dept of Chem..Beijing(100875)
• Published:2001-02-15

Porphyrin derivatives have sensitive selectivity to molecuar intercalation and aggregation in DNA helix. On the basis of the study of tetrapyridylporphine, in order to investigate the effects of meso- (p- methylpyridyl) to the structure of N - protonated porphyring, the geometries of meso - tetrakis (p - methylpyridyl) porphyrin (TmPyPH2^4+) and its diacid (TmPyPH4^6+) were calculated by using AM1 MO method under certain symmetry restriction. The results show that in the protonation process, because of the effect of meso - (p - methylpyridyl), the changes of the structure and bond charge population are obvious; the frontier molecular orbitals have opposite change trend with the case of meso - yridyl, the rapid exchanges of inner hydrogens of the protonated diacid with solvent protons become more difficult.

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