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....
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2020-08-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020314997 |