Analysis of the possibility and molecular mechanism of carbon dioxide consumption in the Diels-Alder processes
Authors:
- Karolina Kula,
- Agnieszka Kącka-Zych,
- Agnieszka Łapczuk-Krygier,
- Radomir Jasiński
Abstract
The large and significant increase in carbon dioxide concentration in the Earth’s atmosphere is a serious problem for humanity. The amount of CO 2 is increasing steadily which causes a harmful greenhouse effect that damages the Earth’s climate. Therefore, one of the current trends in modern chemistry and chemical technology are issues related to its utilization. This work includes the analysis of the possibility of chemical consumption of CO 2 in Diels-Alder processes under non-catalytic and catalytic conditions after prior activation of the C=O bond. In addition to the obvious benefits associated with CO 2 utilization, such processes open up the possibility of universal synthesis of a wide range of internal carboxylates. These studies have been performed in the framework of Molecular Electron Density Theory as a modern view of the chemical reactivity. It has been found, that explored DA reactions catalyzed by Lewis acids with the boron core, proceeds via unique stepwise mechanism with the zwitterionic intermediate. Bonding Evolution Theory (BET) analysis of the molecular mechanism associated with the DA reaction between cyclopentadiene and carbon dioxide indicates that it takes place thorough a two-stage one-step mechanism, which is initialized by formation of C–C single bond. In turn, the DA reaction between cyclopentadiene and carbon dioxide catalysed by BH 3 extends in the environment of DCM, indicates that it takes place through a two-step mechanism. First path of catalysed DA reaction is characterized by 10 different phases, while the second by eight topologically different phases.
- Record ID
- CUTa50b77580cd64981be75ef252311753a
- Publication categories
- ;
- Author
- Journal series
- Pure and Applied Chemistry, ISSN 0033-4545, e-ISSN 1365-3075
- Issue year
- 2021
- Vol
- 93
- No
- 4
- Pages
- 427-446
- Other elements of collation
- rys.; schem.; tab.; wykr.; Bibliografia (na s.) - 444-446; Bibliografia (liczba pozycji) - 91; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 93, Iss. 4
- Keywords in English
- carbon dioxide, ChemRAWN, Diels-Alder reaction, Molecular Electron Density Theory
- DOI
- DOI:10.1515/pac-2020-1009 Opening in a new tab
- URL
- https://www.degruyter.com/document/doi/10.1515/pac-2020-1009/html Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 140
- Publication indicators
- Citation count
- 24
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTa50b77580cd64981be75ef252311753a/
- URN
urn:pkr-prod:CUTa50b77580cd64981be75ef252311753a
* 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.