Publications (108) MARIA DEL MAR RIOS GUTIERREZ publications

2024

  1. A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds

    Tetrahedron Chem, Vol. 10

  2. A molecular electron density theory study of the bimolecular nucleophilic substitution reactions on monosubstituted methyl compounds

    Organic and Biomolecular Chemistry, Vol. 22, Núm. 36, pp. 7425-7437

  3. MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels–alder reactions between R-carvone and isoprene

    Scientific Reports, Vol. 14, Núm. 1

  4. Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines

    Frontiers in Chemistry, Vol. 12

  5. Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory

    Molecules, Vol. 29, Núm. 8

  6. Spin-Polarized Conceptual Density Functional Theory from the Convex Hull

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 11, pp. 4616-4628

  7. Understanding the Electronic Effects of Lewis Acid Catalysts in Accelerating Polar Diels-Alder Reactions

    Journal of Organic Chemistry

2023

  1. A MEDT study of the mechanism and selectivity of the hetero-Diels–Alder reaction between 3-benzoylpyrrolo[1,2-c][1,4]-benzoxazine-1,2,4-trione and vinyl acetate

    Chemistry of Heterocyclic Compounds, Vol. 59, Núm. 3, pp. 165-170

  2. A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds

    Molecules, Vol. 28, Núm. 17

  3. A Molecular Electron Density Theory Study of the Polar Diels-Alder Reaction of Naphtoquinone:Cr(CO)3 Complex with Cyclic Dienes

    Polycyclic Aromatic Compounds, Vol. 43, Núm. 9, pp. 8065-8081

  4. A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10853-10865

  5. A novel alpha-amylase inhibitor-based spirooxindole-pyrrolidine-clubbed thiochromene-pyrzaole pharmacophores: Unveiling the [3+2] cycloaddition reaction by molecular electron density theory

    Chemical Biology and Drug Design, Vol. 102, Núm. 5, pp. 972-995

  6. Electrophilicity and nucleophilicity scales at different DFT computational levels

    Journal of Physical Organic Chemistry, Vol. 36, Núm. 7

  7. Exploring Regio- and Stereoselectivity in [3+2] Cycloaddition: Molecular Electron Density Theory Approach for Novel Spirooxindole-Based Benzimidazole with Pyridine Spacer

    Crystals, Vol. 13, Núm. 7

  8. Stereoselective Synthesis of a Novel Series of Dispiro-oxindolopyrrolizidines Embodying Thiazolo[3,2-a]benzimidazole Motif: A Molecular Electron Density Theory Study of the Mechanism of the [3 + 2] Cycloaddition Reaction

    Chemistry (Switzerland), Vol. 5, Núm. 4, pp. 2392-2405

  9. Synthesis and Characterization of New Spirooxindoles Including Triazole and Benzimidazole Pharmacophores via [3+2] Cycloaddition Reaction: An MEDT Study of the Mechanism and Selectivity

    Molecules, Vol. 28, Núm. 19

  10. Why is phenyl azide so unreactive in [3 + 2] cycloaddition reactions? Demystifying Sustmann's paradigmatic parabola

    Organic Chemistry Frontiers, Vol. 10, Núm. 22, pp. 5579-5591

2022

  1. A Molecular Electron Density Theory Study of the Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Nitrones with Nucleophilic Ethylenes

    European Journal of Organic Chemistry, Vol. 2022, Núm. 3

  2. A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of <i>Pseudo(mono)radical</i> Azomethine Ylides with Phenyl Vinyl Sulphone

    ORGANICS, Vol. 3, Núm. 2, pp. 122-136

  3. 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

    Molecules, Vol. 27, Núm. 19