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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....
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7452462/ https://www.ncbi.nlm.nih.gov/pubmed/32904344 http://dx.doi.org/10.1016/j.heliyon.2020.e04655 |