Results 11 to 20 of about 12,516,327 (120)
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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Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
Molecules, 2016 A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
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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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Molecules, 2019 The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d)
Agnieszka Kącka-Zych
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Crystals, 2023 A new ethylene derivative was synthesized as a precursor for the [3+2] cycloaddition (32CA) reaction to access a novel spirooxindole embodied with benzimidazole with a pyridine spacer.
Saeed Alshahrani +4 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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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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The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT Quantum Chemical Study [PDF]
Molecules, 2021 The regioselective zw-type [3 + 2] cycloaddition (32CA) reactions of a series of aryl-substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both experimentally and theoretically studied within the Molecular Electron Density Theory
Karolina Zawadzińska +6 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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BET & ELF Quantum Topological Analysis of Neutral 2-Aza-Cope Rearrangement of γ-Alkenyl Nitrones
Molecules, 2017 The 2-Aza-Cope rearrangement of γ-alkenyl nitrones is a rare example of the neutral thermal 2-aza-Cope process that usually takes place with cationic species.
Pedro Merino +3 more
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