1. Sadowski M., and Kula K. (2024) Nitro-functionalized analogues of 1,3-Butadiene: An overview of characteristic, synthesis, chemical transformations and biological activity. Curr. Chem. Lett., 13, 15–30. https://doi.org/10.5267/j.ccl.2023.9.003 2. Jasiński R. (2021) On the Question of Stepwise [4+2] Cycloaddition Reactions and Their Stereochemical Aspects. Symmetry, 13, 1911. https://doi.org/10.3390/sym13101911 3. Carosso S., and Miller M. J. (2014) Nitroso Diels–Alder (NDA) reaction as an efficient tool for the functionalization of diene-containing natural products. Org. Biomol. Chem., 12, 7445–7468. https://doi.org/10.1039/C4OB01033G 4. Gregoritza M., and Brandl F. P. (2015) The Diels–Alder reaction: A powerful tool for the design of drug delivery systems and biomaterials. Eur. J. Pharm. Biopharm., 97, 438–453. https://doi.org/10.1016/j.ejpb.2015.06.007 5. Eschenbrenner‐Lux V., Kumar K., and Waldmann H. (2014) The Asymmetric Hetero‐Diels–Alder Reaction in the Syntheses of Biologically Relevant Compounds. Angew. Chem. Int. Ed., 53, 11146–11157. https://doi.org/10.1002/anie.201404094 6. Byun Y., and Coskun A. (2018) Epoxy‐Functionalized Porous Organic Polymers via the Diels–Alder Cycloaddition Reaction for Atmospheric Water Capture. Angew. Chem. Int. Ed., 57, 3173–3177. https://doi.org/10.1002/anie.201800380 7. Andrew T. L., Cox J. R., and Swager T. M. (2010) Synthesis, Reactivity, and Electronic Properties of 6,6-Dicyanofulvenes. Org. Lett., 12, 5302–5305. https://doi.org/10.1021/ol102384k 8. Alameddine B., Baig N., Shetty S., et al (2018) Microwave-Assisted [4+2] Diels–Alder Cycloaddition of 1,4-Diethynyl Triptycene with Various Cyclopentadienone Derivatives: Promising Building Blocks for Polymer Networks. Asian J. Org. Chem., 7, 378–382. https://doi.org/10.1002/ajoc.201700655 9. Oppolzer W., Chapuis C., Dupuis D., and Guo M. (1985) Asymmetric Diels ‐ Alder Reactions of Neopentyl‐Ether‐Shielded Acrylates and Allenic Esters: Syntheses of (−)‐Norbornenone and (−)‐β‐Santalene. Helv. Chim. Act, 68, 2100–2114. https://doi.org/10.1002/hlca.19850680803 10. Kueh J. T. B., Stanley N.J., Hewitt R. J., et al (2017) Norborn-2-en-7-ones as physiologically-triggered carbon monoxide-releasing prodrugs. Chem. Sci., 8, 5454–5459. https://doi.org/10.1039/C7SC01647F 11. Payne C. M., Cho K., and Larsen D. S. (2019) 5-Bromo-norborn-2-en-7-one derivatives as a carbon monoxide source for palladium catalyzed carbonylation reactions. RSC Adv., 9, 30736–30740. https://doi.org/10.1039/C9RA06594F 12. Zhang Y-L., Zhou X-W., Wang X-B., et al (2017) Xylopiana A, a Dimeric Guaiane with a Case-Shaped Core from Xylopia vielana : Structural Elucidation and Biomimetic Conversion. Org. Lett., 19, 3013–3016. https://doi.org/10.1021/acs.orglett.7b01276 13. Qin J. J., Jin H. Z., Fu J. J., et al (2009) Japonicones A–D, bioactive dimeric sesquiterpenes from Inula japonica Thunb. Bioorg. Med. Chem. Lett., 19, 710–713. https://doi.org/10.1016/j.bmcl.2008.12.043 14. Li D., Liu G., Hu Q., et al (2007) Lewis Acid Promoted Tandem Intermolecular Diels−Alder/Intramolecular Allylation Reactions of Silyl-Substituted 1,3-Butadienes Leading to Multisubstituted 7-Norbornenones and Related Polycyclic Compounds. Org. Lett., 9, 5433–5436. https://doi.org/10.1021/ol702379s 15. Dong S., Hamel E., Bai R., et al (2009) Enantioselective Synthesis of (+)‐Chamaecypanone C: A Novel Microtubule Inhibitor. Angew. Chem., 121, 1522–1525. https://doi.org/10.1002/ange.200805486 16. Fleming I., and Michael J.P. (1981) Synthetic studies with 7-functionalised norbornenes, and their synthesis by a silicon-controlled carbocation rearrangement. J. Chem. Soc., Perkin Trans, 1 1549. https://doi.org/10.1039/p19810001549 17. Liu S., Wang J., Ma Y., et al (2022) Construction of alkyl-substituted 7-norbornenones through Diels−Alder cycloaddition of electron-deficient olefins and a cyclopentadienone derivative generated in situ. Chin. Chem. Lett., 33, 2041–2043. https://doi.org/10.1016/j.cclet.2021.09.030 18. Domingo L. (2016) Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry. Molecules, 21, 1319. https://doi.org/10.3390/molecules21101319 19. Calais J. (1993) Density‐functional theory of atoms and molecules. R.G. Parr and W. Yang, Oxford University Press, New York, Oxford, 1989. IX + 333 pp. Price £45.00. Int. J. Quantum Chem., 47, 101–101. https://doi.org/10.1002/qua.560470107 20. Domingo L. R., Ríos-Gutiérrez M., and Aurell M. J. (2021) Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory. Molecules, 26, 3638. https://doi.org/10.3390/molecules26123638 21. Domingo L. R., Ríos-Gutiérrez M., and Pérez P. (2018) A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3 + 2] Cycloaddition Reactions of C , N -Dialkyl Nitrones with Ethylene Derivatives. J. Org. Chem., 83, 2182–2197. https://doi.org/10.1021/acs.joc.7b03093 22. Domingo L. R., Ríos-Gutiérrez M., and Aurell M. J. (2021) Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory. Chemistry, 3, 834–853. https://doi.org/10.3390/chemistry3030061 23. Domingo L. R., Pérez P., Ríos-Gutiérrez M., and Aurell M. J. (2024) A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds. Tetrahedron Chem., 10, 100064. https://doi.org/10.1016/j.tchem.2024.100064 24. Benhamed L., Mekelleche S. M., and Benchouk W. (2021) Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids. Organics, 2, 38–49. https://doi.org/10.3390/org2010004 25. Hallooman D., Cudian D., Ríos‐Gutiérrez M., et al (2017) Understanding the Intramolecular Diels‐Alder Reactions of N‐Substituted N‐Allyl‐Furfurylamines: An MEDT Study. ChemistrySelect., 2, 9736–9743. https://doi.org/10.1002/slct.201702136 26. Domingo L. R., and Pérez P. (2020) Lithium Cation-Catalyzed Benzene Diels–Alder Reaction: Insights on the Molecular Mechanism Within the Molecular Electron Density Theory. J. Org. Chem., 85, 13121–13132. https://doi.org/10.1021/acs.joc.0c01801 27. Domingo L. R., Ríos-Gutiérrez M., and Pérez P. (2020) A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions. RSC Adv., 10, 15394–15405. https://doi.org/10.1039/D0RA01548B 28. Kim C., Riley A., Sriharan S., et al (2024) Examining Antimicrobial Resistance in Escherichia coli: A Case Study in Central Virginia’s Environment. Antibiotics, 13, 223. https://doi.org/10.3390/antibiotics13030223 29. Tong S. Y. C., Davis J. S., Eichenberger E., et al (2015) Staphylococcus aureus Infections: Epidemiology, Pathophysiology, Clinical Manifestations, and Management. Clin. Microbiol. Rev., 28, 603–661. https://doi.org/10.1128/CMR.00134-14 30. Lee C., Yang W., and Parr R. G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 37, 785–789. https://doi.org/10.1103/PhysRevB.37.785 31. Becke A. D. (1992) Density-functional thermochemistry. I. The effect of the exchange-only gradient correction. J. Chem. Phys., 96, 2155–2160. https://doi.org/10.1063/1.462066 32. Schlegel H. B. (1982) Optimization of equilibrium geometries and transition structures. J. Comput. Chem., 3, 214–218. https://doi.org/10.1002/jcc.540030212 33. Gonzalez C., and Schlegel H. B. (1989) An improved algorithm for reaction path following. J. Chem. Phys., 90, 2154–2161. https://doi.org/10.1063/1.456010 34. Cossi M., Barone V., Cammi R., and Tomasi J. (1996) Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chem. Phys. Lett., 255, 327–335. https://doi.org/10.1016/0009-2614(96)00349-1 35. Barone V., Cossi M., and Tomasi J. (1998) Geometry optimization of molecular structures in solution by the polarizable continuum model. J. Comput. Chem., 19, 404–417. https://doi.org/10.1002/(SICI)1096-987X(199803)19:43.0.CO;2-W 36. Geerlings P., De Proft F., and Langenaeker W. (2003) Conceptual Density Functional Theory. Chem. Rev., 103, 1793–1874. https://doi.org/10.1021/cr990029p 37. Domingo L., Ríos-Gutiérrez M., and Pérez P. (2016) Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules, 21, 748. https://doi.org/10.3390/molecules21060748 38. Parr R. G., Szentpály L. V., and Liu S. (1999) Electrophilicity Index. J. Am. Chem. Soc., 121, 1922–1924. https://doi.org/10.1021/ja983494x 39. Pearson R. G. (1992) The electronic chemical potential and chemical hardness. J. Mol. Struct. THEOCHEM, 255, 261–270. https://doi.org/10.1016/0166-1280(92)85014-C 40. Domingo L. R., and Pérez P. (2011) The nucleophilicity N index in organic chemistry. Org. Biomol. Chem., 9, 7168. https://doi.org/10.1039/c1ob05856h 41. Domingo L. R., Pérez P., and Sáez J. A. (2013) Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions. RSC Adv., 3, 1486–1494. https://doi.org/10.1039/C2RA22886F 42. Domingo L. R. (2014) A new C–C bond formation model based on the quantum chemical topology of electron density. RSC Adv., 4, 32415–32428. https://doi.org/10.1039/C4RA04280H 43. Reed A. E., Weinstock R. B., and Weinhold F. (1985) Natural population analysis. J. Chem. Phys., 83, 735–746. https://doi.org/10.1063/1.449486 44. Reed A. E., Curtiss L. A., and Weinhold F. (1988) Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev., 88, 899–926. https://doi.org/10.1021/cr00088a005 45. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Petersson G. A., Nakatsuji H., Li X., Caricato M., Marenich A. V., Bloino J., Janesko B. G., Gomperts R., Mennucci B., Hratchian H. P., Ortiz J. V., Izmaylov A. F., Sonnenberg J. L., Williams-Young D., Ding F., Lipparini F., Egidi F., Goings J., Peng B., Petrone A., Henderson T., Ranasinghe D., Zakrzewski V. G., Gao J., Rega N., Zheng G., Liang W., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Throssell K., Montgomery J. A. Jr., Peralta J. E., Ogliaro F., Bearpark M. J., Heyd J. J., Brothers E. N., Kudin K. N., Staroverov V. N., Keith T. A., Kobayashi R., Normand J., Raghavachari K., Rendell A. P., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Millam J. M., Klene M., Adamo C., Cammi R., Ochterski J. W., Martin R. L., Morokuma K., Farkas O., Foresman J. B., and Fox D. J. (2016) Gaussian 16, Revision B.01, Gaussian, Inc., Wallingford, CT. 46. Bader R. F. W., and Essén H. (1984) The characterization of atomic interactions. J. Chem. Phys., 80, 1943–1960. https://doi.org/10.1063/1.446956 47. Bader R. F. W, Anderson S. G, and Duke A. J (1979) Quantum topology of molecular charge distributions. 1. J. Am. Chem. Soc., 101, 1389–1395. https://doi.org/10.1021/ja00500a006 48. Bader R. F. W., Nguyen-Dang T. T., and Tal Y. (1979) Quantum topology of molecular charge distributions. II. Molecular structure and its change. J. Chem. Phys., 70, 4316–4329. https://doi.org/10.1063/1.438006 49. Lu T., and Chen Q. (2022) Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems. J. Comput. Chem., 43, 539–555. https://doi.org/10.1002/jcc.26812 50. Lefebvre C., Khartabil H., Boisson J., et al (2018) The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations. ChemPhysChem., 19, 724–735. https://doi.org/10.1002/cphc.201701325 51. Lu T., and Chen F. (2012) Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem., 33, 580–592. https://doi.org/10.1002/jcc.22885 52. Becke A. D, and Edgecombe K. E (1990) A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys., 92, 5397–5403. https://doi.org/10.1063/1.458517 53. Silvi B., and Savin A. (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature, 371, 683–686. https://doi.org/10.1038/371683a0 54. Noury S., Krokidis X., Fuster F., and Silvi B. (1999) Computational tools for the electron localization function topological analysis. Comput. Chem., 23, 597–604. https://doi.org/10.1016/S0097-8485(99)00039-X 55. Dennington R., Keith T. A., and Millam J. M. (2016) GaussView, Version 6.1. Semichem Inc., Shawnee Mission, KS. 56. Humphrey W., Dalke A., and Schulten K. (1996) VMD: Visual molecular dynamics. J. Mol. Graph., 14, 33–38. https://doi.org/10.1016/0263-7855(96)00018-5 57. Trott O., and Olson A. J. (2010) AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J. Comput. Chem., 31, 455–461. https://doi.org/10.1002/jcc.21334 58. Vilar S., Cozza G., and Moro S. (2008) Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery. Cur. Top Med. Chem., 8, 1555–1572. https://doi.org/10.2174/156802608786786624 59. Krokidis X., Noury S., and Silvi B. (1997) Characterization of Elementary Chemical Processes by Catastrophe Theory. J. Phys. Chem. A, 101, 7277–7282. https://doi.org/10.1021/jp9711508 60. Sadowski M., Dresler E., Wróblewska A., and Jasiński R. (2024) 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. Molecules, 29,4876. https://doi.org/10.3390/molecules29204876 61. Sadowski M., Synkiewicz-Musialska B., and Kula K. (2024) (1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. Molecules, 29, 542. https://doi.org/10.3390/molecules29020542 62. Dresler E., Wróblewska A., and Jasiński R. (2023) Understanding the Molecular Mechanism of Thermal and LA-Catalysed Diels–Alder Reactions between Cyclopentadiene and Isopropyl 3-Nitroprop-2-Enate. Molecules, 28, 5289. https://doi.org/10.3390/molecules28145289 63. Woliński P., Kącka-Zych A., Wróblewska A., et al (2023) Fully Selective Synthesis of Spirocyclic-1,2-oxazine N-Oxides via Non-Catalysed Hetero Diels-Alder Reactions with the Participation of Cyanofunctionalysed Conjugated Nitroalkenes. Molecules, 28, 4586. https://doi.org/10.3390/molecules28124586 64. Rafik A., El Hadki H., Jaddi A., et al (2024) A new investigation into the regioselectivity and stereoselectivity of the reaction between di-methyl nitrone and fluorinated alkenes: DFT, independent gradient model, and molecular docking. Comput. Theor. Chem., 1234, 114511. https://doi.org/10.1016/j.comptc.2024.114511 65. Domingo L.R., and Ríos-Gutiérrez M. (2023) A Useful Classification of Organic Reactions Based on the Flux of the Electron Density. Sci. Rad., 2, 1–24. https://doi.org/10.58332/scirad2023v2i1a01 66. Ríos‐Gutiérrez M., Saz Sousa A., and Domingo L. R. (2023) Electrophilicity and nucleophilicity scales at different DFT computational levels. J. Phys. Org. Chem., 36, e4503. https://doi.org/10.1002/poc.4503 67. Jasiński R. (2015) A stepwise, zwitterionic mechanism for the 1,3-dipolar cycloaddition between (Z)-C-4-methoxyphenyl-N-phenylnitrone and gem-chloronitroethene catalysed by 1-butyl-3-methylimidazolium ionic liquid cations. Tetrahedron Lett., 56, 532–535. https://doi.org/10.1016/j.tetlet.2014.12.007 68. Domingo L. R., and Sáez J. A. (2011) Understanding the Electronic Reorganization along the Nonpolar [3 + 2] Cycloaddition Reactions of Carbonyl Ylides. J. Org. Chem., 76, 373–379. https://doi.org/10.1021/jo101367v 69. Weiss R., Cornaton Y., Khartabil H., et al (2022) Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo‐1,5‐dichalcogenocines. ChemPlusChem., 87:e202100518. https://doi.org/10.1002/cplu.202100518 70. Rafik A., Jaddi A., Salah M., et al (2024) Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study. J. Mol. Graph. Model., 132, 108819. https://doi.org/10.1016/j.jmgm.2024.108819 71. Roby O., Kadiri F. Z., Loukhmi Z., et al (2023) Synthesis of new set of imidazo[1,2-a]pyridine-schiff bases derivatives as potential antimicrobial agents: Experimental and theoretical approaches. J. Mol. Struct., 1292, 136186. https://doi.org/10.1016/j.molstruc.2023.136186