0000000000140375

AUTHOR

Habib El Alaoui El Abdallaoui

showing 2 related works from this author

An MEDT study of the mechanism and selectivities of the [3+2] cycloaddition reaction of tomentosin with benzonitrile oxide

2019

chemistry.chemical_compoundBenzonitrileMaterials sciencechemistryOxidePhysical and Theoretical ChemistryCondensed Matter PhysicsPhotochemistryTomentosinAtomic and Molecular Physics and OpticsCycloadditionMechanism (sociology)International Journal of Quantum Chemistry
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Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions

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. Evaluation of the ELF reveals that these zwitterionic type (zw-type) 32CA reactions take place in a two-stage one-step mechanism. This MEDT study shows that the meta isoxazolines are kinetically and thermodynamically favored over the ortho ones, these 32CA reactions being completely regioselective, in agreement with experimental outcomes. In addition, the efficiency of isoxazolines against SARS-CoV-2 have been also in…

2019-20 coronavirus outbreakCoronavirus disease 2019 (COVID-19)010405 organic chemistryChemistrySARS-CoV-2Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)OxideMEDTRegioselectivity010402 general chemistry01 natural sciencesMedicinal chemistryDFTCycloaddition3. Good health0104 chemical scienceschemistry.chemical_compoundBenzonitrileELFDocking (molecular)regioselectivity2-isoxazolineOrganics
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