Understanding the molecular mechanism of γ-elimination of nitrous acid in the framework of the molecular electron density theory
Authors:
- Agnieszka Kącka-Zych,
- Radomir Jasiński
Abstract
The reactions of γ-dehydronitration of furaxanenitrolic acids have been studied within the density functional theory using molecular electron density theory scheme at the MPWB1K(PCM)/6-311G(d,p) level of theory. The alteration of bonding along the course of the reaction is studied in the topology of the electron density functional within the bonding evolution theory perspective. The characteristics of electron density changes indicate that we can distinguish six different phases in the nitrous acid extrusion from furaxanenitrolic acid 1a. These different phases related to the intrinsic reaction coordinate path of the analyzed reaction denote the non-concerted nature of the molecular mechanism.
- Record ID
- CUTe17ad4e6e7f14b36bed0b37664d1fb45
- Publication categories
- ;
- Author
- Journal series
- Journal of Computational Chemistry, ISSN 0192-8651, e-ISSN 1096-987X, Annual
- Issue year
- 2021
- Vol
- 42
- No
- 17
- Pages
- 1195-1203
- Other elements of collation
- rys.; tab.; wykr.; Bibliografia (na s.) - 1202-1203; Bibliografia (liczba pozycji) - 46; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 42, Iss. 17
- Keywords in English
- molecular electron density theory, nitrile N-oxides, nitrous acid extrusion, thermal elimination
- DOI
- DOI:10.1002/jcc.26532 Opening in a new tab
- URL
- https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26532 Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 100
- Publication indicators
- = 3
- Citation count
- 3
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTe17ad4e6e7f14b36bed0b37664d1fb45/
- URN
urn:pkr-prod:CUTe17ad4e6e7f14b36bed0b37664d1fb45
* 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.