Abstract
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 N1δ−···δ+C2 bond in the TS is rate determining.
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