| ab Initio Calculation on Tautomerism of Pyrazolin—5—ones |
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| 引用本文： | 孙仁安,Hillier.,H. ab Initio Calculation on Tautomerism of Pyrazolin—5—ones[J]. 结构化学, 1996, 15(1): 9-11 |
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| 作者姓名： | 孙仁安 Hillier. H |
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| 作者单位： | Sun Ren-An; Wang Chang-Sheng; Yang Zhong-Zhi(Department of Chemistry，Liaoning Normal Universijy，Dalian，116029)M. Vincent，I. H. Hillier (Department of Chamistry，Manchester University，England) |
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| 摘 要： | ａｂＩｎｉｔｉｏＣａｌｃｕｌａｔｉｏｎｏｎＴａｕｔｏｍｅｒｉｓｍｏｆＰｙｒａｚｏｌｉｎ－５－ｏｎｅｓ￥ＳｕｎＲｅｎ－Ａｎ；ＷａｎｇＣｈａｎｇ－Ｓｈｅｎｇ；ＹａｎｇＺｈｏｎｇ－Ｚｈｉ（ＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｓｔｒｙ，ＬｉａｏｎｉｎｇＮｏｒｍ...
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| 关 键 词： | 偶氧苯 互变异构现象 吡唑啉 |
ab Initio Calculation on Tautomerism of Pyrazolin-5-ones |
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| Sun Ren-An, Wang Chang-Sheng, Yang Zhong-Zhi. ab Initio Calculation on Tautomerism of Pyrazolin-5-ones[J]. Chinese Journal of Structural Chemistry, 1996, 15(1): 9-11 |
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| Authors: | Sun Ren-An Wang Chang-Sheng Yang Zhong-Zhi |
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| Affiliation: | [1]DepartmentofChemistry,LiaoningNormalUniversity,Dal [2]DepartmentofChemistry,Liaonin |
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| Abstract: | The relative stability of tautomers on pyrazolin-5-ones in gas phase and in solution is studied theoretically by STO-6-31G** CI ab initio method and the reaciton field continuum model. the results obtained in our work are more reasonable than those by other theoretical methods and agree well with experiments. |
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| Keywords: | ab initio calculation tautomerism pyrazolin-5-ones |
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