A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives

Calculations of alternative oxidation pathways of toluene and its ortho-substituted nitro derivatives by permanganate anion have been performed. The competition between methyl group and ring oxidation has been addressed. Acceptable results have been obtained using IEFPCM/B3LYP/6-31+G(d,p) calculatio...

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Detalles Bibliográficos
Autores principales: Adamczyk, Paweł, Wijker, Reto S., Hofstetter, Thomas B., Paneth, Piotr
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2014
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3936135/
https://www.ncbi.nlm.nih.gov/pubmed/24526379
http://dx.doi.org/10.1007/s00894-014-2091-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3936135/
https://www.ncbi.nlm.nih.gov/pubmed/24526379
http://dx.doi.org/10.1007/s00894-014-2091-1

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