The ion pair mechanism in the thermal deamination of primary amines catalyzed by HBr in the gas phase: DFT and AIM analysis
Chemical Physics Letters, ISSN: 0009-2614, Vol: 703, Page: 117-123
2018
- 4Citations
- 10Captures
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Article Description
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 N 1 δ− ··· δ+ C 2 bond in the TS is rate determining.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0009261418303798; http://dx.doi.org/10.1016/j.cplett.2018.05.015; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85047057678&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0009261418303798; https://dx.doi.org/10.1016/j.cplett.2018.05.015
Elsevier BV
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