The geometries of tetraphenylporphyrin which is a kind of important porphyrin derivatives, and its N-protonated diacid are calculated with AM1 MO method under symmetry restriction. The configurational changes and thei...The geometries of tetraphenylporphyrin which is a kind of important porphyrin derivatives, and its N-protonated diacid are calculated with AM1 MO method under symmetry restriction. The configurational changes and their effects on molecular aggregation are discussed by means of structure analysis, charge population analysis and frontier orbital analysis.展开更多
文摘The geometries of tetraphenylporphyrin which is a kind of important porphyrin derivatives, and its N-protonated diacid are calculated with AM1 MO method under symmetry restriction. The configurational changes and their effects on molecular aggregation are discussed by means of structure analysis, charge population analysis and frontier orbital analysis.
