Found: 51
Select item for more details and to access through your institution.
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.
- Published in:
- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1460384
- By:
- Publication type:
- Article
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.
- Published in:
- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1460384
- By:
- Publication type:
- Article
A novel alpha‐amylase inhibitor‐based spirooxindole‐pyrrolidine‐clubbed thiochromene‐pyrzaole pharmacophores: Unveiling the [3+2] cycloaddition reaction by molecular electron density theory.
- Published in:
- Chemical Biology & Drug Design, 2023, v. 102, n. 5, p. 972, doi. 10.1111/cbdd.14299
- By:
- Publication type:
- Article
Understanding the Influence of the Trifluoromethyl Group on the Selectivities of the [3+2] Cycloadditions of Thiocarbonyl S‐methanides with α,β‐Unsaturated Ketones. A MEDT study.
- Published in:
- ChemistrySelect, 2020, v. 5, n. 41, p. 12791, doi. 10.1002/slct.202002923
- By:
- Publication type:
- Article
Molecular Electron Density Theory Study of Fused Regioselectivity in the Intramolecular [3+2] Cycloaddition Reaction of Cyclic Nitrones.
- Published in:
- ChemistrySelect, 2018, v. 3, n. 19, p. 5412, doi. 10.1002/slct.201800224
- By:
- Publication type:
- Article
Understanding the Intramolecular Diels‐Alder Reactions of N‐Substituted N‐Allyl‐Furfurylamines: An MEDT Study.
- Published in:
- ChemistrySelect, 2017, v. 2, n. 30, p. 9736, doi. 10.1002/slct.201702136
- By:
- Publication type:
- Article
A DFT Study of the Conversion of Ptaquiloside, a Bracken Fern Carcinogen, to Pterosin B in Neutral and Acidic Aqueous Medium.
- Published in:
- ChemistrySelect, 2017, v. 2, n. 26, p. 8178, doi. 10.1002/slct.201701409
- By:
- Publication type:
- Article
Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2658-5
- By:
- Publication type:
- Article
A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2133-8
- By:
- Publication type:
- Article
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2022-6
- By:
- Publication type:
- Article
Intrinsic relative nucleophilicity of indoles.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1974-x
- By:
- Publication type:
- Article
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1909-6
- By:
- Publication type:
- Article
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.
- Published in:
- Chemistry (2624-8549), 2023, v. 5, n. 4, p. 2392, doi. 10.3390/chemistry5040158
- By:
- Publication type:
- Article
Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory.
- Published in:
- Chemistry (2624-8549), 2022, v. 4, n. 3, p. 735, doi. 10.3390/chemistry4030052
- By:
- Publication type:
- Article
Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory.
- Published in:
- Chemistry (2624-8549), 2021, v. 3, n. 3, p. 834, doi. 10.3390/chemistry3030061
- By:
- Publication type:
- Article
A Molecular Electron Density Theory Study of the Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Nitrones with Nucleophilic Ethylenes.
- Published in:
- European Journal of Organic Chemistry, 2022, v. 2022, n. 3, p. 1, doi. 10.1002/ejoc.202101417
- By:
- Publication type:
- Article
Unveiling the Reactivity of Cyclic Azomethine Ylides in [3+2] Cycloaddition Reactions within the Molecular Electron Density Theory.
- Published in:
- European Journal of Organic Chemistry, 2020, v. 2020, n. 37, p. 5938, doi. 10.1002/ejoc.202000745
- By:
- Publication type:
- Article
Aziridination of Aromatic Aldimines Through Stabilized Ammonium Ylides: A Molecular Electron Density Theory Study.
- Published in:
- European Journal of Organic Chemistry, 2019, v. 2019, n. 7, p. 1605, doi. 10.1002/ejoc.201801763
- By:
- Publication type:
- Article
Unravelling the Mysteries of the [3+2] Cycloaddition Reactions.
- Published in:
- European Journal of Organic Chemistry, 2019, v. 2019, n. 2/3, p. 267, doi. 10.1002/ejoc.201800916
- By:
- Publication type:
- Article
The Mysticism of Pericyclic Reactions: A Contemporary Rationalisation of Organic Reactivity Based on Electron Density Analysis.
- Published in:
- European Journal of Organic Chemistry, 2018, v. 2018, n. 9, p. 1107, doi. 10.1002/ejoc.201701350
- By:
- Publication type:
- Article
MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels–alder reactions between R-carvone and isoprene.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-67351-9
- By:
- Publication type:
- Article
Deciphering the Mechanism of Silver Catalysis of "Click" Chemistry in Water by Combining Experimental and MEDT Studies †.
- Published in:
- Catalysts (2073-4344), 2020, v. 10, n. 9, p. 956, doi. 10.3390/catal10090956
- By:
- Publication type:
- Article
Exploring Regio- and Stereoselectivity in [3+2] Cycloaddition: Molecular Electron Density Theory Approach for Novel Spirooxindole-Based Benzimidazole with Pyridine Spacer.
- Published in:
- Crystals (2073-4352), 2023, v. 13, n. 7, p. 1085, doi. 10.3390/cryst13071085
- By:
- Publication type:
- Article
An investigation of the molecular mechanism, chemoselectivity and regioselectivity of cycloaddition reaction between acetonitrile N-Oxide and 2,5-dimethyl-2H-[1,2,3]diazaphosphole: a MEDT study.
- Published in:
- Journal of Chemical Sciences, 2019, v. 131, n. 8, p. N.PAG, doi. 10.1007/s12039-019-1656-z
- By:
- Publication type:
- Article
Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory.
- Published in:
- Molecules, 2024, v. 29, n. 8, p. 1870, doi. 10.3390/molecules29081870
- By:
- Publication type:
- Article
Synthesis and Characterization of New Spirooxindoles Including Triazole and Benzimidazole Pharmacophores via [3+2] Cycloaddition Reaction: An MEDT Study of the Mechanism and Selectivity.
- Published in:
- Molecules, 2023, v. 28, n. 19, p. 6976, doi. 10.3390/molecules28196976
- By:
- Publication type:
- Article
A Molecular Electron Density Theory Study of the Domino Reaction of N -Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds.
- Published in:
- Molecules, 2023, v. 28, n. 17, p. 6211, doi. 10.3390/molecules28176211
- By:
- Publication type:
- Article
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.
- Published in:
- Molecules, 2022, v. 27, n. 19, p. 6532, doi. 10.3390/molecules27196532
- By:
- Publication type:
- Article
A Comprehensive Experimental and Theoretical Study on the [{(η 5 -C 5 H 5) 2 Zr[P(µ-PNEt 2) 2 P(NEt 2) 2 P]}] 2 O Crystalline System.
- Published in:
- Molecules, 2021, v. 26, n. 23, p. 7282, doi. 10.3390/molecules26237282
- By:
- Publication type:
- Article
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.
- Published in:
- Molecules, 2021, v. 26, n. 22, p. 6774, doi. 10.3390/molecules26226774
- By:
- Publication type:
- Article
An MEDT study of the mechanism and selectivities of the [3+2] cycloaddition reaction of tomentosin with benzonitrile oxide.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 18, p. N.PAG, doi. 10.1002/qua.25980
- By:
- Publication type:
- Article
Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study.
- Published in:
- International Journal of Quantum Chemistry, 2017, v. 117, n. 24, p. n/a, doi. 10.1002/qua.25451
- By:
- Publication type:
- Article
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.
- Published in:
- Chemistry of Heterocyclic Compounds, 2023, v. 59, n. 3, p. 165, doi. 10.1007/s10593-023-03178-y
- By:
- Publication type:
- Article
Does Cr(CO)<sub>3</sub> Really behave as Catalyst in the Diels‐Alder Reaction of Styrene with Cyclopentadiene? A Molecular Electron Density Theory Study.
- Published in:
- ChemistrySelect, 2022, v. 7, n. 24, p. 1, doi. 10.1002/slct.202201435
- By:
- Publication type:
- Article
Electrophilicity and nucleophilicity scales at different DFT computational levels.
- Published in:
- Journal of Physical Organic Chemistry, 2023, v. 36, n. 7, p. 1, doi. 10.1002/poc.4503
- By:
- Publication type:
- Article
A molecular electron density theory study of the Lewis acid–catalyzed decomposition reaction of nitroethyl benzoate using aluminum derivatives.
- Published in:
- Journal of Physical Organic Chemistry, 2019, v. 32, n. 6, p. N.PAG, doi. 10.1002/poc.3938
- By:
- Publication type:
- Article
A molecular electron density theory study of the [3 + 2] cycloaddition reaction between an azomethine imine and electron deficient ethylenes.
- Published in:
- Journal of Physical Organic Chemistry, 2018, v. 31, n. 6, p. 1, doi. 10.1002/poc.3830
- By:
- Publication type:
- Article
A DFT study of the mechanism and selectivities of the [3 + 2] cycloaddition reaction between 3-(benzylideneamino)oxindole and trans-β-nitrostyrene.
- Published in:
- Journal of Physical Organic Chemistry, 2017, v. 30, n. 6, p. n/a, doi. 10.1002/poc.3637
- By:
- Publication type:
- Article
Understanding the molecular mechanism of the.
- Published in:
- Journal of Physical Organic Chemistry, 2016, v. 29, n. 7, p. 368, doi. 10.1002/poc.3544
- By:
- Publication type:
- Article
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02637-5
- By:
- Publication type:
- Article
A molecular electron density theory investigation of the molecular mechanism, regioselectivity, stereoselectivity and chemoselectivity of cycloaddition reaction between acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 2, p. 1, doi. 10.1007/s00214-020-2547-6
- By:
- Publication type:
- Article
Understanding the mechanism of the decomposition reaction of nitroethyl benzoate through the Molecular Electron Density Theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 11, p. 1, doi. 10.1007/s00214-017-2161-4
- By:
- Publication type:
- Article
Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory.
- Published in:
- Molecules, 2021, v. 26, n. 12, p. 3638, doi. 10.3390/molecules26123638
- By:
- Publication type:
- Article
Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory.
- Published in:
- Molecules, 2020, v. 25, n. 11, p. 2535, doi. 10.3390/molecules25112535
- By:
- Publication type:
- Article
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.
- Published in:
- Molecules, 2020, v. 25, n. 5, p. 1085, doi. 10.3390/molecules25051085
- By:
- Publication type:
- Article
A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates.
- Published in:
- Molecules, 2019, v. 24, n. 22, p. 4159, doi. 10.3390/molecules24224159
- By:
- Publication type:
- Article
A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin.
- Published in:
- Molecules, 2019, v. 24, n. 5, p. 832, doi. 10.3390/molecules24050832
- By:
- Publication type:
- Article
A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels–Alder and Polar Alder-ene Reactions.
- Published in:
- Molecules, 2018, v. 23, n. 8, p. 1913, doi. 10.3390/molecules23081913
- By:
- Publication type:
- Article
A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions.
- Published in:
- Molecules, 2017, v. 22, n. 5, p. 750, doi. 10.3390/molecules22050750
- By:
- Publication type:
- Article
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.
- Published in:
- Molecules, 2016, v. 21, n. 6, p. 748, doi. 10.3390/molecules21060748
- By:
- Publication type:
- Article