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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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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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
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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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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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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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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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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
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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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