The influence of Lewis acid catalyst on the kinetic and molecular mechanism of nitrous acid elimination from 5-nitro-3-phenyl-4,5-dihydroisoxazole: DFT computational study
Authors:
- Agnieszka Łapczuk-Krygier,
- Jolanta Jaśkowska,
- Radomir Jasiński
Abstract
The molecular mechanism of nitrous acid elimination from 5-nitro-3-phenyl-4,5-dihydroisoxazole systems has been explored using DFT computational study. It was found that under both catalytic and non-catalytic conditions, these processes proceed according to a one-step asynchronous mechanism. The asynchronicity of transition state is determined by presence of Lewis acid catalyst. However, it is not enough to force an ionic mechanism. The proposed pattern can be considered as a general mechanism for this group of heterocyclic compounds.
- Record ID
- CUT48f2ac1a2ee245d5b3676b9be9ef2779
- Publication categories
- ;
- Author
- Journal series
- Chemistry of Heterocyclic Compounds, ISSN 0009-3122, e-ISSN 1573-8353, Monthly
- Issue year
- 2018
- Vol
- 54
- No
- 12
- Pages
- 1172-1174
- Other elements of collation
- schem.; tab.; Bibliografia (na s.) - 1174; Bibliografia (liczba pozycji) - 19; Oznaczenie streszczenia - Streszcz. ang.; Numeracja w czasopiśmie - Vol. 54, Iss. 12
- Keywords in English
- nitrous acid, elimination, DFT study
- DOI
- DOI:10.1007/s10593-019-02410-y Opening in a new tab
- URL
- https://link.springer.com/article/10.1007%2Fs10593-019-02410-y Opening in a new tab
- Language
- eng (en) English
- Score (nominal)
- 15
- Publication indicators
- Citation count
- 8
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUT48f2ac1a2ee245d5b3676b9be9ef2779/
- URN
urn:pkr-prod:CUT48f2ac1a2ee245d5b3676b9be9ef2779
* 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.