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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Egile Nagusiak: Gansäuer, Andreas, Seddiqzai, Meriam, Dahmen, Tobias, Sure, Rebecca, Grimme, Stefan
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Beilstein-Institut 2013
Gaiak:
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC3778327/
https://ncbi.nlm.nih.gov/pubmed/24062821
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.9.185
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