Mar Ríos Gutiérrez

Unveiling the Different Reactivity of Bent and Linear Three-Atom-Components Participating in [3 + 2] Cycloaddition Reactions

Mar Ríos Gutiérrez, Luis Domingo & Fatemeh Ghodsi · Organics · 2021

The reactivity of a series of pairs of bent and linear three-atom-component (B-TACs and L-TACs) participating in [3 + 2] cycloaddition (32CA) reactions towards ethylene and electrophilic dicyanoethylene (DCE) have been studied within the Molecular Electron Density Theory. While t...

Open access Research Article 10.3390/org2030014

Understanding the Origin of the Regioselectivity in Non-Polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory

Luis Domingo, Mar Ríos Gutiérrez & Jorge Castellanos Soriano · Organics · 2020

The regioselectivity in non-polar [3+2] cycloaddition (32CA) reactions has been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311G(d,p) level. To this end, the 32CA reactions of nine simplest three-atom-components (TACs) with 2-methylpropene were sele...

Open access Research Article 10.3390/org1010003

Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions

Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, Mar Ríos Gutiérrez, Anas Ouled Aitouna, Mohammed Salah, Habib El Alaoui El Abdallaoui, Abdellah Zeroual, Noureddine Mazoir & Luis Domingo · Organics · 2021

The regioselectvity and the mechanism of the (32CA) cycloadditions reactions of 1-bromo-4-vinylbenzene 1 and 1-chloro-4-vinylbenzene 2 with benzonitrile oxide 3 were investigated under the molecular electron density theory (MEDT) at the B3LYP/6-311++G(d,p) computational level. Ev...

Open access Research Article 10.3390/org2010001