BECAS
MONASCAL RODRÍGUEZ Yeljair Enrique
artículos
Título:
The ion pair mechanism in the thermal deamination of primary amines catalyzed by HBr in the gas phase: DFT and AIM analysis
Autor/es:
MONASCAL, YELJAIR; CARTAYA, LORIETT; ÁLVAREZ-AULAR, ÁLVARO; MALDONADO, ALEXIS; CHUCHANI, GABRIEL
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2018 vol. 703 p. 117 - 123
ISSN:
0009-2614
Resumen:
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.
