| 卟吩质子化过程结构变化的理论研究 |
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| 引用本文： | 马思渝,何隽因.卟吩质子化过程结构变化的理论研究[J].北京师范大学学报(自然科学版),1996,32(2):246-250. |
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| 作者姓名： | 马思渝 何隽因 |
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| 作者单位： | [1]化学系 [2]北京门头沟师范学校 |
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| 摘 要： | 用ＡＭ１ＭＯ方法计算了质子化卟吩的构型，并通过结构分析、电荷布局分析和前线轨道分析，讨论了其质子化过程的构型变化及Ｒａｍａｎ光谱变化的原因。
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| 关 键 词： | 质子化作用 构型变化 AM1MO计算 卟吩 散射谱 |
THEORETICAL STUDIES ON THE STRUCTURAL CHANGE OF THE PROTONATION PROCESS OF PORPHINE |
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| Ma Siyu, Li Zonghe, He Junyin, Akins D L, Guo Chu.THEORETICAL STUDIES ON THE STRUCTURAL CHANGE OF THE PROTONATION PROCESS OF PORPHINE[J].Journal of Beijing Normal University(Natural Science),1996,32(2):246-250. |
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| Authors: | Ma Siyu Li Zonghe He Junyin Akins D L Guo Chu |
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| Abstract: | The geometries of the protonation process of porphine were calculated by using AM1 MO method.Meanwhile,the reasons of the configurational change and Raman spectroscopic change of the protonated diacid were discussed by means of structure analysis,population analysis and frontier orbital analysis. |
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| Keywords: | protonation configurational change AM1 MO calculation Raman spectroscopy porphine |
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