Acetaldehyde-ammonia interaction: a DFT study of reaction mechanism and product identification
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...
| Опубликовано в: : | The Journal of Physical Chemistry A Vol. 121, № 16. P. 3136-3141 |
|---|---|
| Другие авторы: | , , , |
| Формат: | Статья в журнале |
| Язык: | English |
| Предметы: | |
| Online-ссылка: | http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000616039 Перейти в каталог НБ ТГУ |
| LEADER | 02212nab a2200349 c 4500 | ||
|---|---|---|---|
| 001 | vtls000616039 | ||
| 003 | RU-ToGU | ||
| 005 | 20230319211730.0 | ||
| 007 | cr | | ||
| 008 | 171027|2017 xxu s a eng dd | ||
| 024 | 7 | |a 10.1021/acs.jpca.7b00823 |2 doi | |
| 035 | |a to000616039 | ||
| 039 | 9 | |a 201711031533 |c 201710271545 |d cat07 |c 201710271540 |d VLOAD |y 201710271538 |z Александр Эльверович Гилязов | |
| 040 | |a RU-ToGU |b rus |c RU-ToGU | ||
| 245 | 1 | 0 | |a Acetaldehyde-ammonia interaction: a DFT study of reaction mechanism and product identification |c V. P. Tuguldurova, A. V. Fateev, V. S. Malkov [et al.] |
| 504 | |a Библиогр.: 16 назв. | ||
| 520 | 3 | |a 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). | |
| 653 | |a ацетальдегид | ||
| 653 | |a аммиак | ||
| 653 | |a ЯМР-спектроскопия | ||
| 653 | |a ИК-спектроскопия | ||
| 655 | 4 | |a статьи в журналах |9 879358 | |
| 700 | 1 | |a Fateev, Alexander V. |9 478610 | |
| 700 | 1 | |a Malkov, Victor S. |9 419680 | |
| 700 | 1 | |a Tuguldurova, Vera P. |9 478611 | |
| 700 | 1 | |a Vodyankina, Olga V. |9 36805 | |
| 773 | 0 | |t The Journal of Physical Chemistry A |d 2017 |g Vol. 121, № 16. P. 3136-3141 |x 1089-5639 | |
| 852 | 4 | |a RU-ToGU | |
| 856 | 7 | |u http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000616039 | |
| 856 | |y Перейти в каталог НБ ТГУ |u https://koha.lib.tsu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=428353 | ||
| 908 | |a статья | ||
| 999 | |c 428353 |d 428353 | ||