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A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study
Using DFT calculations at various theory levels, quantum-chemical simulations of decomposition paths were performed for a series of nitroalkyl benzoates. It was discovered, that these reactions proceed via polar, but one-step mechanism. It turned out that depending on the nature of the substituent i...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4339780/ https://www.ncbi.nlm.nih.gov/pubmed/25711621 http://dx.doi.org/10.1007/s00894-015-2592-6 |