Acetaldehyde–Ammonia Interaction: A DFT Study of Reaction Mechanism and Product Identification; Journal of Physical Chemistry A; Vol. 121, iss. 16

Acetaldehyde–Ammonia Interaction: A DFT Study of Reaction Mechanism and Product Identification; Journal of Physical Chemistry A; Vol. 121, iss. 16

Bibliographic Details
Parent link:	Journal of Physical Chemistry A Vol. 121, iss. 16.— 2017.— [P. 3136–3141]
Other Authors:	Tuguldurova V. P. Vera, Fateev A. V. Aleksandr Vladimirovich, Malkov V. S. Viktor Sergeevich, Poleshchuk O. Kh. Oleg Khemovich, Vodyankina O. V. Olga Vladimirovna
Summary:	Title screen The product of acetaldehyde and ammonia reaction, namely, 2,4,6-trimethyl-1,3,5-hexahydrotriazine trihydrate, was synthesized and identified using a combination of experimental (NMR spectroscopy, IR spectroscopy, melting point determination) and DFT-based theoretical approaches. A reaction mechanism was proposed. The reaction was shown to proceed via the formation of aminoalcohol, imine, and geminal diamine intermediates accompanied by cyclization of these species. The calculation results allowed us to build a potential energy surface of the acetaldehyde and ammonia interaction and determine the most energetically favorable pathway to yield acetaldehyde ammonia trimer. The reaction product was found in an energy minimum (?53.5 kcal/mol). Режим доступа: по договору с организацией-держателем ресурса
Language:	English
Published:	2017
Subjects:	электронный ресурс труды учёных ТПУ
Online Access:	http://dx.doi.org/10.1021/acs.jpca.7b00823
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=655979

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