Understanding of the molecular mechanism of the phenylsulfenic acid elimination from nitroalkyl systems
Authors:
- Radomir Jasiński
Abstract
The molecular mechanism of the phenylsulfenic acid elimination from nitroalkyl systems has been explored using M06-2X/6-31þþG(d,p) theoretical level. It was found that independently of environment polarity as well as degree of screening of nitroalkyl moiety, these types of reactions proceed via one-step, polar mechanism with asynchronous transition state. According to actual state of knowledge this type of the mechanism should not be treated as “pericyclic”. Simultaneously, all attempts for localization of stationary structures which can be related to the hypothetical, stepwise mechanism were not successful.
- Record ID
- CUT9e5d004c26ee4ecea0cb3b3db8661e22
- Publication categories
- ;
- Author
- Journal series
- Journal of Molecular Graphics & Modelling, ISSN 1093-3263, e-ISSN 1873-4243
- Issue year
- 2019
- Vol
- 89
- Pages
- 109-113
- Other elements of collation
- schem.; tab.; Bibliografia (na s.) - 113; Bibliografia (liczba pozycji) - 41; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 89
- Keywords in English
- thermal elimination, echanism, DFT study, nitrocompounds, solvent effect, substituent effect
- DOI
- DOI:10.1016/j.jmgm.2019.03.007 Opening in a new tab
- URL
- https://www.sciencedirect.com/science/article/pii/S1093326319300671 Opening in a new tab
- Language
- eng (en) English
- Score (nominal)
- 70
- Additional fields
- Indeksowana w: Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUT9e5d004c26ee4ecea0cb3b3db8661e22/
- URN
urn:pkr-prod:CUT9e5d004c26ee4ecea0cb3b3db8661e22
* 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.