A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism

References (30)

1. 1 Density-functional thermochemistry. III. The role of exact exchange [DOI]
2. 2 Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density [DOI]
3. 3 Self-Consistent Equations Including Exchange and Correlation Effects [DOI]
4. 4 Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint [DOI]
5. 5 Natural population analysis [DOI]
6. 6 Absolute hardness: companion parameter to absolute electronegativity [DOI]
7. 7 Electrophilicity Index [DOI]
8. 8 Reaction path following in mass-weighted internal coordinates [DOI]
9. 9 Density-Functional Theory of Atoms and Molecules [DOI]
10. 10 Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions [DOI]
11. 11 Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study [DOI]
12. 12 Cycloaddition Reactions in Organic Synthesis [DOI]
13. 13 Understanding the mechanism of polar Diels–Alder reactions [DOI]
14. 14 A further exploration of a nucleophilicity index based on the gas-phase ionization potentials [DOI]
15. 15 Progressive Systematic Underestimation of Reaction Energies by the B3LYP Model as the Number of C−C Bonds Increases: Why Organic Chemists Should Use Multiple DFT Models for Calculations Involving Polycarbon Hydrocarbons [DOI]
16. 16 Some modern methods of organic synthesis
17. 17 Five-membered aromatic heterocycles as dienophiles in Diels-Alder reactions. Furan, pyrrole, and indole [DOI]
18. 18 Reactions of 1-Tosyl-3-substituted Indoles with Conjugated Dienes under Thermal and/or High-Pressure Conditions [DOI]
19. 19 Diels−Alder Reactions of Cyclopentadiene and 9,10-Dimethylanthracene with Cyanoalkenes: The Performance of Density Functional Theory and Hartree−Fock Calculations for the Prediction of Substituent Effects [DOI]
20. 20 A bonding evolution theory study of the mechanism of [3+2] cycloaddition reactions of nitrones with electron-deficient ethylenes [DOI]
21. 21 Interplay of Structure and Reactivity in a Most Unusual Furan Diels-Alder Reaction [DOI]
22. 22 A Formulation of the Reaction Coordinate [DOI]
23. 23 Comparison of the reactivity between 2- and 3-nitropyrroles in cycloaddition reactions. A simple indole synthesis [DOI]
24. 24 2-Nitrofurans as dienophiles in Diels–Alder reactions [DOI]
25. 25 Diels–Alder reactions of N-tosylpirroles developed in protic ionic liquids. Theoretical studies using DFT methods [DOI]
26. 26 Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors [DOI]
27. 27 Polar Diels-Alder Reactions Developed in a Protic Ionic Liquid: 3-Nitroindole as Dienophile. Theoretical Studies Using DFT Methods [DOI]
28. 28 A Theoretical Study of the Diels-Alder Reaction between 3-nitrofuran and Different Dienes Developed in Ionic Liquids [DOI]
29. 29 Ab initio molecular orbital theory [DOI]
30. 30 Journal of molecular structure — THEOCHEM [DOI]

Cited by 1

Related research

• Cluster Ions in Vapour over Calcium Dichloride: Theoretical Study of Geometrical Structure and Vibrational Spectra — shares topic coverage
• DFT Calculations on Corrosion Inhibition of Aluminum by Some Carbohydrates — shares topic coverage
• Computational Study on 4-Amino-3-Hydroxynaphthalene-1-Sulfonic Acid (AHNSA) — shares topic coverage
• A Theoretical Study of the Relationships between Electronic Structure and Inhibitory Effects of Caffeine Derivatives on Neoplastic Transformation — shares topic coverage
• Effect of Substituents on Methylenecyclobutane / 1-Methylcyclobutene System — shares topic coverage