Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between <i>N</i>-methyl-phenylnitrone and <i>trans</i>-1-chloro-2-nitroethylene within the framework of molecular electron density theory
Sofiane Benmetir, Mohamed Chellegui, Lakhdar Benhamed, Raghad Mowafak Al-Mokhtar, Raad Nasrullah Salih, Muheb Algso, Jesus Vicente de Julián‐Ortiz, Haydar Mohammad‐Salim
Abstract
The [3+2] cycloaddition of N -methyl-phenylnitrone and trans -1-chloro-2-nitroethylene reveals high ortho regioselectivity and endo stereoselectivity, supported by MEDT and molecular docking studies, suggesting potential for colorectal cancer therapy.
Topics & Concepts
ChemistryStereoselectivityCycloadditionDensity functional theoryComputational chemistryOrganic chemistryCatalysisOrganic Chemistry Cycloaddition ReactionsFree Radicals and AntioxidantsAdvanced Chemical Physics Studies