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Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines
The intramolecular radical addition to aniline derivatives was investigated by DFT calculations. The computational methods were benchmarked by comparing the calculated values of the rate constant for the 5-exo cyclization of the hexenyl radical with the experimental values. The dispersion-corrected...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Beilstein-Institut
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3778327/ https://www.ncbi.nlm.nih.gov/pubmed/24062821 http://dx.doi.org/10.3762/bjoc.9.185 |