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A dramatic change of kinetic conditions and molecular mechanism of decomposition processes of nitroalkyl carboxylates catalyzed by ethylammonium cations
Authors:
- Agnieszka Kącka,
- Radomir Jasiński
Abstract
DFT calculations at different theory levels, indicate consistently, that in the presence of ethylammonium cation, a nitroethyl benzoates decomposition process is expected to take place much faster than under ‘‘conventional” (non-catalyzed) conditions. The one-step mechanism being replaced by a two-step mechanism involving a zwitterionic intermediate.
- Record ID
- CUTf2f1acde68c9493a89e54f15579c080a
- Publication categories
- ;
- Author
- Journal series
- Computational and Theoretical Chemistry, ISSN 2210-271X, e-ISSN 1872-7999
- Issue year
- 2017
- Vol
- 1104
- Pages
- 37-42
- Other elements of collation
- il. (w tym kolor.); Bibliografia (na s.) - 41-42; Bibliografia (liczba pozycji) - 41; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 1104
- Keywords in English
- thermal elimination, stepwise mechanism, nitroalkene, DFT study
- DOI
- DOI:10.1016/j.comptc.2017.02.008 Opening in a new tab
- URL
- http://www.sciencedirect.com/science/article/pii/S2210271X17300683 Opening in a new tab
- Language
- eng (en) English
- Score (nominal)
- 20
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTf2f1acde68c9493a89e54f15579c080a/
- URN
urn:pkr-prod:CUTf2f1acde68c9493a89e54f15579c080a
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.