| 甲异羟肟酸与甲羟肟酸互变异构的MNDO研究 |
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| 引用本文： | 段文贵,陶元器.甲异羟肟酸与甲羟肟酸互变异构的MNDO研究[J].广西大学学报(自然科学版),1995,20(2):148-151. |
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| 作者姓名： | 段文贵 陶元器 |
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| 作者单位： | 广西大学化学系，云南大学 |
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| 摘 要： | 应用半经验ＭＮＤＯ方法研究了甲异羟肟酸与甲羟肟酸的互变异构平衡。确定了互变异构体及过渡态的几何构型、相对能量和活化能。得出甲羟肟酸的能量比甲异羟肟酸低１０．０ｋＪ／ｍｏｌ．同时得出甲异羟肟酸经１，３－分子内氢迁移互变异构为甲羟肟酸的活化能为２７１．０ｋＪ／ｍｏｌ．
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| 关 键 词： | 甲异羟肟酸 甲羟肟酸 互变异构 MNDO计算 |
A MNDO Study of Tautomerism between Formhydroxamic Acid and Formhydroximic Acid |
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| Duan Wengui,Tao Yuanqi.A MNDO Study of Tautomerism between Formhydroxamic Acid and Formhydroximic Acid[J].Journal of Guangxi University(Natural Science Edition),1995,20(2):148-151. |
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| Authors: | Duan Wengui Tao Yuanqi |
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| Abstract: | Semiempirical MNDO ealculations were performed in order to study theformhydroxamic acid-formhydroximic acid tautomerism. The geometries, relative energies, and activation energy of the tautomer and transition state were determined. The energy of formhydroximic acid is determined to be lower than that of formhydroxamic acidby 10.0 kJ / mol. The activation energy of the formhydroxamic acid-formhydroximic acidtautomerism via a l, 3-intramolecular hydrogen shift is 271 .0 kJ / mol. |
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| Keywords: | formhydroxamic acid formhydroximic acid tautomerism MNDO calculation |
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