A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study [PDF]
MoleculesThe molecular mechanism of the reaction between 2-methoxyfuran and ethyl (Z)-3-phenyl-2-nitroprop-2-enoate was investigated using wb97xd/6-311+G(d,p)(PCM) quantum chemical calculations.
Mikołaj Sadowski +3 more
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The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and Arylonitrile N-Oxides: Molecular Electron Density Theory (MEDT) Quantumchemical Study [PDF]
MoleculesThe regioselectivity and molecular mechanism of the (3+2) cycloaddition reaction between E-2-(trimethylsilyl)-1-nitroethene and arylonitrile N-oxides were explored on the basis of the ωB97XD/6-311+G(d) (PCM) quantumchemical calculations.
Mikołaj Sadowski +2 more
doaj +4 more sources
Computational study of regio- and stereoselectivity in aza-diene cycloadditions with ethyl vinyl ether and methyl acrylate as ethylene derivatives [PDF]
RSC AdvancesWithin the context of Molecular Electronic Density Theory (MEDT), this study investigates the hetero-Diels–Alder (HDA) reaction among aza-diene 1 and ethyl vinyl ether 2a (reaction 1) and methyl acrylate 2b (reaction 2) applying Density Functional Theory
Mohamed Chellegui +3 more
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A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds [PDF]
Molecules, 2023 The reaction of N-phenyl iminoborane with benzaldehyde yielding a fused aromatic compound, recently reported by Liu et al., has been studied within the Molecular Electron Density Theory (MEDT). Formation of the fused aromatic compound is a domino process
Luis R. Domingo +2 more
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Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study [PDF]
MoleculesThe electronic effects of Lewis acids (LAs) in reducing the activation energies of Alder-ene (AE) reactions have been studied within the Molecular Electron Density Theory (MEDT). To this end, the AE reactions of 2-methylbutadiene (2MBD) with formaldehyde
Luis R. Domingo, Patricia Pérez
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Intramolecular Versus Intermolecular Diels–Alder Reactions: Insights from Molecular Electron Density Theory [PDF]
MoleculesThe intramolecular Diels–Alder (IMDA) reactions of four substituted deca-1,3,9-trienes and one N-methyleneocta-5,7-dien-1-aminium with different electrophilic/nucleophilic activations have been studied within the Molecular Electron Density Theory (MEDT ...
Luis R. Domingo, Patricia Pérez
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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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Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory [PDF]
MoleculesThe critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels–Alder (P-
Luis R. Domingo, Mar Ríos-Gutiérrez
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A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of an Azomethine Ylide with an Electrophilic Ethylene Linked to Triazole and Ferrocene Units [PDF]
Molecules, 2022 The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY) with an electrophilic ethylene linked to triazole and ferrocene units has been studied within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level.
Luis R. Domingo +2 more
doaj +2 more sources
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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