Back
A DFT computational study on the [3+2] cycloaddition between parent thionitrone and nitroethene
Authors:
- Karolina Kula,
- Agnieszka Łapczuk-Krygier
Abstract
A molecular mechanism of the [3+2] cycloaddition has been explored using various DFT theoretical levels. It was found that the reaction proceeds via transition states with different synchronicity, but no intervention of the theoretical possible zwitterionic intermediates. Additionally, regioselectivity of the cycloaddition process has been analysed using vibrational analysis of localised TSs.
- Record ID
- CUT52d2efa3e8414b2b8d5754d6fa0584d0
- Publication categories
- ;
- Author
- Journal series
- Current Chemistry Letters, ISSN 1927-7296, e-ISSN 1927-730X
- Issue year
- 2018
- Vol
- 7
- No
- 1
- Pages
- 27-34
- Other elements of collation
- schem.; tab.; wykr.; Bibliografia (na s.) - 32-34; Bibliografia (liczba pozycji) - 29; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 7, Iss. 1
- Keywords in English
- thionitrone, nitroethene, nitroisothiazolidine, [3+2] cycloaddition, DFT study
- DOI
- DOI:10.5267/j.ccl.2018.02.001 Opening in a new tab
- URL
- http://growingscience.com/beta/ccl/2706-a-dft-computational-study-on-the-32-cycloaddition-between-parent-thionitrone-and-nitroethene.html Opening in a new tab
- Related project
- Zastosowanie cieczy jonowych w syntezie organicznej. . Project leader at PK: , ,
Działalność statutowa - Language
- eng (en) English
- License
- Score (nominal)
- 10
- Publication indicators
- Citation count
- 25
- Additional fields
- Indeksowana w: Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUT52d2efa3e8414b2b8d5754d6fa0584d0/
- URN
urn:pkr-prod:CUT52d2efa3e8414b2b8d5754d6fa0584d0
* 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.