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2 Scientiae Radices

2 2023

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

Domingo Luis R., Ríos-Gutiérrez Mar

Scientiae Radices

2023

Vol. 2, Iss. 1

1--24

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.

A mechanism study and an investigation of the reason for the stereoselectivity in the [4+2] cycloaddition reaction between cyclopentadiene and gem-substituted ethylene electrophiles

Aitouna Abdelhak Ouled, Barhoumi Ali, Zeroual Abdellah

Scientiae Radices

2023

Vol. 2, Iss. 3

217--228

The Molecular Electron Density Theory is applied to the [4+2] cycloaddition reaction between cyclopentadiene and gem-substituted ethylene electrophiles. Calculations are made for reactions, activation energies, and reactivity indices. The results of the experiment are perfectly consistent with activation energies, which unequivocally show that this cyclization’s are is highly stereoselective, in addition, based on ELF examination, the mechanism of these [4+2] cycloadditions occurs in two phases, The mechanisms of these reactions demonstrate that the term "pericyclic reaction" is no more relevant in the 21st century and has been replaced by the term "pseudocyclic".