- Tytuł:
- A useful classification of organic reactions based on the flux of the electron density
- Autorzy:
-
Domingo, Luis R.
Ríos-Gutiérrez, Mar - Powiązania:
- https://bibliotekanauki.pl/articles/35127789.pdf
- Data publikacji:
- 2023
- Wydawca:
- Radomskie Towarzystwo Naukowe
- Tematy:
-
polar reactions
global electron density transfer
electron density flux
molecular electron density theory
reakcje polarne
transfer całkowity gęstości elektronowej
strumień gęstości elektronowej
teoria molekularnej gęstości elektronowej - Opis:
- A useful classification of polar organic reactions in Forward Electron Density Flux (FEDF) and Reverse Electron Density Flux (REDF), based on the unambiguously analysis of the direction of the flux of the global electron density transfer (GEDT) at the transition state structures (TSs), has been recently proposed (RSC Adv. 2020, 10, 15394) within the Molecular Electron Density Theory. Further, non-polar reactions have been classified as Null Electron Density Flux (NEDF) (Eur. J. Org. Chem. 2020, 5938). This classification allows characterizing the nucleophilic/electrophilic species participating in polar reactions. Analysis of the electronic chemical potential µ, and the electrophilicity ω and nucleophilicity N indices, defined within Conceptual DFT, at the ground state (GS) of the reagents also permits to establish this classification of polar reactions.
- Źródło:
-
Scientiae Radices; 2023, 2, 1; 1-24
2956-4808 - Pojawia się w:
- Scientiae Radices
- Dostawca treści:
- Biblioteka Nauki
Artykuł