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中文摘要：
在B3LYP/6-311＋＋G（d,p）水平下,首次对一系列双取代铵氧化物（R2HNO）与双取代羟胺（R2NOH）[R=CH3,NH2,OH,F,CH2CH3,CH（CH3）2,C（CH3）3]同分异构体的相互转换机制进行了理论计算研究,并与已知的H3NO和H2NOH进行了比较.结果表明,相对于双取代羟胺（R2NOH）,按照H%@ 0567-7351
英文摘要：
At the B3LYP/6-311 ＋ ＋ G（d,p） level, the first time computational study was performed on the interconversion mechanism between a series of double-substituted ammonium oxide （R2HNO） and double-substituted hydroxylamine （R2NOH） isomers with R=CH3, NH2, OH, F, CH2CH3, CH（CH3）2 and C（CH3）3. Comparisons were made with the mechanism of H3NO and H2NOH. It was shown that relative to the double-substitued hydroxylamine （R2NOH）, the increase of/he electronegativity of R in the order of H〈 CH3〈NH2〈OH〈F could raise both the thermodynamic and kinetic stability of the double-substituted ammonium oxide （R2HNO）. In addition, for the alkyl substituents R [R=CH3, CH2CH3, CH（CH3）2 and C（CH3）3], the greater steric effect would result in the higher thermodynamic stability, and also certainly increased kinetic stability, though not so noticeable. For the newly considered seven substituents [R=CH3, NH2, OH, F, CH2CH3, CH（CH3）2 and C（CH3）3], the conversion barrier from R2HNO to R2NOH is as large as 27.0-56.3 kcal/mol. This indicates that all of them might be probably characterized in gas-phase.
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