Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory [PDF]
Molecules, 2021 The ionic Diels–Alder (I-DA) reactions of a series of six iminium cations with cyclopentadiene have been studied within the Molecular Electron Density Theory (MEDT).
Luis R. Domingo +2 more
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Molecules, 2020 The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez +4 more
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Molecules, 2020 The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels–Alder (P-DA) reactions has been analyzed within the molecular electron density theory (MEDT).
Luis R. Domingo +2 more
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework [PDF]
BMC ChemistryHybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were
Abdulmajeed Abdullah Alayyaf +7 more
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Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory [PDF]
Chemistry, 2021 The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level.
Luis R. Domingo +2 more
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Experimental and MEDT Study of Sydnone–Alkyne Cycloaddition-Based Synthesis of 1,4-Disubstituted Pyrazoles and In Silico Investigation of Their Binding to HCV and HIV Proteins [PDF]
MoleculesSix 1,4-disubstituted pyrazoles linked to a benzenesulfonamide and a benzodioxane unit have been synthesized through a copper(I)-catalyzed formal [3+2] cycloaddition (32CA) reaction of alkynes with 3-arylsydnones.
Souad Zerbib +9 more
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Mechanistic Insights into Lewis Acid-Catalyzed Formal [3 + 2] Cycloadditions of Aziridines: A Molecular Electron Density Theory Study [PDF]
MoleculesThe Lewis acid (LA)-promoted formal [3 + 2] cycloaddition (32CA) reaction of 2-phenyl-1-tosylaziridine (2PTA) with ketone has been studied within the framework of Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level in ...
Luis R. Domingo +2 more
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A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds [PDF]
Tetrahedron ChemThe hydrogen bond (HB) catalysed Diels-Alder (DA) reactions of acrolein with cyclopentadiene have been investigated within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level.
Luis R. Domingo +3 more
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Study of 1,3-Dipolar Cycloaddition Between 4-Acyl-1H-pyrrole-2,3-diones Fused at the [e]-Side with a Heterocyclic Moiety and Diphenylnitrone: A Comprehensive MEDT, Docking Approach and MD Simulation [PDF]
MoleculesIn this article, the 1,3-dipolar cycloaddition (1,3-DC) reactions between 4-acyl-1H-pyrrole-2,3-diones fused at the [e]-side with a heterocyclic moiety (FPDs) and diphenylnitrone are studied using Molecular Electron Density Theory (MEDT) at different ...
Soukaina Ameur +7 more
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