Acetaldehyde–Ammonia Interaction: A DFT Study of Reaction Mechanism and Product Identification; Journal of Physical Chemistry A; Vol. 121, iss. 16
| Parent link: | Journal of Physical Chemistry A Vol. 121, iss. 16.— 2017.— [P. 3136–3141] |
|---|---|
| अन्य लेखक: | , , , , |
| सारांश: | 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 |
| भाषा: | अंग्रेज़ी |
| प्रकाशित: |
2017
|
| विषय: | |
| ऑनलाइन पहुंच: | http://dx.doi.org/10.1021/acs.jpca.7b00823 |
| स्वरूप: | इलेक्ट्रोनिक पुस्तक अध्याय |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=655979 |
MARC
| LEADER | 00000naa0a2200000 4500 | ||
|---|---|---|---|
| 001 | 655979 | ||
| 005 | 20250401144333.0 | ||
| 035 | |a (RuTPU)RU\TPU\network\22319 | ||
| 090 | |a 655979 | ||
| 100 | |a 20171016d2017 k||y0rusy50 ba | ||
| 101 | 0 | |a eng | |
| 102 | |a US | ||
| 135 | |a drcn ---uucaa | ||
| 181 | 0 | |a i | |
| 182 | 0 | |a b | |
| 200 | 1 | |a Acetaldehyde–Ammonia Interaction: A DFT Study of Reaction Mechanism and Product Identification |f V. P. Tuguldurova [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p. 3141 (8 tit.)] | ||
| 330 | |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). | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Journal of Physical Chemistry A | ||
| 463 | |t Vol. 121, iss. 16 |v [P. 3136–3141] |d 2017 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 701 | 1 | |a Tuguldurova |b V. P. |g Vera | |
| 701 | 1 | |a Fateev |b A. V. |g Aleksandr Vladimirovich | |
| 701 | 1 | |a Malkov |b V. S. |g Viktor Sergeevich | |
| 701 | 1 | |a Poleshchuk |b O. Kh. |c chemist |c Professor-consultant of Yurga technological Institute of Tomsk Polytechnic University, Doctor of chemical sciences |f 1947- |g Oleg Khemovich |3 (RuTPU)RU\TPU\pers\31825 |9 15920 | |
| 701 | 1 | |a Vodyankina |b O. V. |g Olga Vladimirovna | |
| 801 | 2 | |a RU |b 63413507 |c 20171016 |g RCR | |
| 856 | 4 | |u http://dx.doi.org/10.1021/acs.jpca.7b00823 | |
| 942 | |c CF | ||