QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction
In Diels-Alder reaction of 1,3-butadiene with hetero-dienophiles, the substitution of a carbon by a heteroatom as N, O and P on the dienophile decreases the activation energy, particularly for the phosphorus. All these reactions are concerted, proven by the DFT/B3LYP method using the cc-pVDZ basis....
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| Format: | Article |
| Language: | English |
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Elsevier
2020-08-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020314997 |
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| author | Imad Hammoudan Samir Chtita Driss Riffi-Temsamani |
| author_facet | Imad Hammoudan Samir Chtita Driss Riffi-Temsamani |
| author_sort | Imad Hammoudan |
| collection | DOAJ |
| description | In Diels-Alder reaction of 1,3-butadiene with hetero-dienophiles, the substitution of a carbon by a heteroatom as N, O and P on the dienophile decreases the activation energy, particularly for the phosphorus. All these reactions are concerted, proven by the DFT/B3LYP method using the cc-pVDZ basis. The intrinsic reaction coordinate (IRC) analysis confirms concerted reaction and the Quantum Theory of Atoms in Molecules (QTAIM) analysis shows that there are critical points BCP in the transition state structures with positive values for the interaction links. |
| first_indexed | 2024-12-10T15:42:43Z |
| format | Article |
| id | doaj.art-ff62aec2dee449509df5d96e24e1e445 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-10T15:42:43Z |
| publishDate | 2020-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-ff62aec2dee449509df5d96e24e1e4452022-12-22T01:43:04ZengElsevierHeliyon2405-84402020-08-0168e04655QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reactionImad Hammoudan0Samir Chtita1Driss Riffi-Temsamani2Laboratory Physical Chemistry, Faculty of Sciences of Tetouan, University Abdelmalek Essaadi, Tetouan, MoroccoLaboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, PO Box 7955 Sidi Othman, Casablanca, Morocco; Corresponding author.Laboratory Physical Chemistry, Faculty of Sciences of Tetouan, University Abdelmalek Essaadi, Tetouan, MoroccoIn Diels-Alder reaction of 1,3-butadiene with hetero-dienophiles, the substitution of a carbon by a heteroatom as N, O and P on the dienophile decreases the activation energy, particularly for the phosphorus. All these reactions are concerted, proven by the DFT/B3LYP method using the cc-pVDZ basis. The intrinsic reaction coordinate (IRC) analysis confirms concerted reaction and the Quantum Theory of Atoms in Molecules (QTAIM) analysis shows that there are critical points BCP in the transition state structures with positive values for the interaction links.http://www.sciencedirect.com/science/article/pii/S2405844020314997Theoretical chemistryHetero diels-alder reactionPhosphorusActivation energyQuantum theory of atoms in moleculesIntrinsic reaction coordinate |
| spellingShingle | Imad Hammoudan Samir Chtita Driss Riffi-Temsamani QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction Heliyon Theoretical chemistry Hetero diels-alder reaction Phosphorus Activation energy Quantum theory of atoms in molecules Intrinsic reaction coordinate |
| title | QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction |
| title_full | QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction |
| title_fullStr | QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction |
| title_full_unstemmed | QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction |
| title_short | QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction |
| title_sort | qtaim and irc studies for the evaluation of activation energy on the c p c n and c o diels alder reaction |
| topic | Theoretical chemistry Hetero diels-alder reaction Phosphorus Activation energy Quantum theory of atoms in molecules Intrinsic reaction coordinate |
| url | http://www.sciencedirect.com/science/article/pii/S2405844020314997 |
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