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Philadelphia, USA |
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* Scientific Article * Impact Factor 6.630 |
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Habibi, D., Heydari, S., & Bayat, M.
A new illustrative model to show the preference of the exo [6+4] Diels-Alder cycloaddition reaction versus the corresponding endo manner. |
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Full Article: PDF
Scientific Object Identifier: http://s-o-i.org/1.1/TAS-12-92-1
DOI: https://dx.doi.org/10.15863/TAS.2020.12.92.1
Language: English
Citation: Habibi, D., Heydari, S., & Bayat, M. (2020). A new illustrative model to show the preference of the exo [6+4] Diels-Alder cycloaddition reaction versus the corresponding endo manner. ISJ Theoretical & Applied Science, 12 (92), 1-7. Soi: http://s-o-i.org/1.1/TAS-12-92-1 Doi: https://dx.doi.org/10.15863/TAS.2020.12.92.1 |
Pages: 1-7
Published: 30.12.2020
Abstract: By the help of the Molecular Orbital theory (MO) and the calculations of the molecular orbital coefficients of each carbon atoms in the (?3) HOMO and HOMO-16 for 1,3,5-hexatriene at M06/def2-TZVP level of theory, a new model is illustrated to show the preference of the exo-product of the [6+4] Diels-Alder cycloaddition reaction versus the corresponding endo-sense.
Key words: [6+4] Diels-Alder cycloaddition reaction, exo-product, endo-product, HUMO-LUMO, M06/def2-TZVP level of theory.
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