| Theoreticalstudies on the structural change in theN-protonated tetraphenylporphyrin |
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| 引用本文： | 马思渝,岳亲姣,李宗和. Theoreticalstudies on the structural change in theN-protonated tetraphenylporphyrin[J]. 中国科学B辑(英文版), 2000, 43(3): 253-260. DOI: 10.1007/BF02969519 |
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| 作者姓名： | 马思渝 岳亲姣 李宗和 |
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| 作者单位： | Department of Chemistry, Beijing Normal University, Beijing 100875, China |
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| 摘 要： | 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.
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Theoretical studies on the structural change in the N-protonated tetraphenylporphyrin |
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| MA Siyu,YUE Qinjiao,LI Zonghe. Theoretical studies on the structural change in the N-protonated tetraphenylporphyrin[J]. Science in China(Chemistry), 2000, 43(3): 253-260. DOI: 10.1007/BF02969519 |
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| Authors: | MA Siyu YUE Qinjiao LI Zonghe |
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| Affiliation: | Department of Chemistry, Beijing Normal University, Beijing 100875, China |
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| Abstract: | 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. |
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| Keywords: | tetraphenylporphyrin N-protonated diacid conflgurational change AMI MO calculation molecular aggre-gation. |
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