Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry [PDF]
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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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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A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol [PDF]
Molecules, 2016 The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have ...
Juan Frau +2 more
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Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory [PDF]
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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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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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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Advanced Molecular Electron Density Theory Study of the Substituent Effects in Nucleophilic Substitution Reactions [PDF]
ACS OmegaThe energetic and structural effects of the CH3, CHCH2, Ph, CHO, and OCH3 groups present on the tetrahedral carbon involved in nucleophilic substitution (SN) reactions of primary substituted carbons have been studied within the molecular electron density theory (MEDT). Electron localization function analysis at the ground state indicates no remarkable
Luis R. Domingo +3 more
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Chemistry, 2022 The higher-order cycloaddition (HOCA) reaction of tropone with cyclopentadiene (Cp) has been studied within the Molecular Electron Density Theory.
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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Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory. [PDF]
Molecules, 2020 Ríos-Gutiérrez M +4 more
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