The possible reaction mechanisms for the gas-phase thermal deamination of isopropylamine, tert-butylamine, and dextroamphetamine in the presence of hydrogen bromide are investigated by DFT calculations with several functionals. In each case, QTAIM analysis supports the formation of an ion-pair complex, which subsequently decays through a six-membered cyclic transition state (TS). NBO charges and interatomic lengths suggest the polarization of the N₁^δ- ··· ^δ+C₂ bond in the TS is rate determining.

中文翻译：

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气相中HBr催化的伯胺热脱氨中的离子对机理：DFT和AIM分析^☆

通过具有几个功能的DFT计算，研究了在溴化氢存在下，对异丙胺，叔丁胺和右旋苯丙胺进行气相热脱氨的可能反应机理。在每种情况下，QTAIM分析都支持离子对络合物的形成，该离子对络合物随后会通过六元循环过渡态（TS）衰变。NBO收费和原子间长度建议的N个的偏振_1个^δ- ... ^δ+ c ^ ₂在TS键是速率确定。