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中文摘要：
在B3LYP／6—311＋＋G（d，p）水平下，对一系列双取代铵氧化物（R2HNO）与双取代羟胺（R2NOH）{R=NH2，N（CH3）2，N（CH2CH3）2，N[C（CH3）3]2，OH，OCH3，OCH2CH3，OC（CH3）3}的相互转换机制进行了理论研究．研究结果表明，双取代铵氧化物R2HNO的热力学和动力学稳定性受电负性和立体效应的综合控制．其中胺基系列热力学稳定性以空间位阻的影响为主，而烷氧基系列热力学稳定性以电负性的影响为主．而两者的动力学稳定性均以电负性影响为主．
英文摘要：
At the B3LYP/6-311 ＋ ＋ G（d,p） level, we studied the conversion mechanism between the double-substituted ammonium oxides（ R2HNO） and double-substituted hydroxylamines （RENOH） with R = NH2, N（CH3）2, N（CH2CH3）2, N[C（CH3）3]2, OH, OCH3, OCHECH3 and OC（CH3）3. It was shown that the thermodynamic and kinetic stability of the double-substituted ammonium oxides R2HNO are co-controlled by the electronegativity and steric effects. Amongst, the thermodynamic stability of amino-substituted species is dominated by steric effect, whereas that of the alkoxy-substituted species is dominated by electronegatiyity. The kinetic stability of both amino- and alkoxy-substituted species is mainly influenced by eleetronegativity.
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