A useful classification of organic reactions based on the flux of the electron density

• Autorzy: Domingo Luis R. , Ríos-Gutiérrez Mar

Identyfikatory

DOI

10.58332/scirad2023v2i1a01

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

polar reactions; global electron density transfer; electron density flux; molecular electron density theory

PL

reakcje polarne; transfer całkowity gęstości elektronowej; strumień gęstości elektronowej; teoria molekularnej gęstości elektronowej

• Wydawca: Radomskie Towarzystwo Naukowe
• Czasopismo: Scientiae Radices
• Rocznik: 2023
• Tom: Vol. 2, Iss. 1
• Strony: 1--24
• Opis fizyczny: Bibliogr. 65 poz., il. kolor., rys., wykr.

Twórcy

autor

Domingo Luis R.

• Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia, Spain

autor

Ríos-Gutiérrez Mar

• Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia, Spain

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Uwagi

Opracowanie rekordu ze środków MEiN, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2022-2023).