| 活性酯水解反应机理的量子化学研究 |
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| 引用本文： | 曹阳,张革新.活性酯水解反应机理的量子化学研究[J].苏州大学学报(医学版),1999,15(1):64-69. |
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| 作者姓名： | 曹阳 张革新 |
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| 作者单位： | 苏州大学化学化工学院!苏州，215006，苏州大学化学化工学院!苏州，215006，苏州大学化学化工学院!苏州，215006，无锡轻工大学化工系!无锡，214036 |
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| 摘 要： | 本文研究了在催化剂Ｌ型组氨酸衍生物催化下的丙氨酸硝基苯酚酯衍生物的水解反应，用ＺＩＮＤＯ程序对三个底物和两个催化剂的电荷分布和能量进行了计算．找出了催化活性中心，提出了合理的反应机理．
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| 关 键 词： | 活性酯 水解 反应历程 催化剂 量子化学计算 |
THE STUDY ON REACTION PATHWAY OF HYDROLYSIS OF ACTIVED ESTERS WITH QUANTUM CHEMISTRY |
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| Cao Yang,Li Shujin,Zhou Weiqun.THE STUDY ON REACTION PATHWAY OF HYDROLYSIS OF ACTIVED ESTERS WITH QUANTUM CHEMISTRY[J].Journal of Suzhou University(Natural Science),1999,15(1):64-69. |
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| Authors: | Cao Yang Li Shujin Zhou Weiqun |
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| Abstract: | In this paper, we have studied hydrolysis of actived amino acid nitrophenyl esters cat- alyzed by L-histidine-containing catalyst, calculated three substances and two catalysts with ZINDO, got their charge distributions and engeries. After analysing these datas, we found out reactive centers of substances and catalysts, proposed a reasonable reacton pathway. |
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| Keywords: | activated esters hydrolysis reaction pathway L-histidine-containing catalyst quan- tum Chemistry calculation |
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