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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...
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| 出版年: | J Mol Model |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Springer Berlin Heidelberg
2015
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4339780/ https://ncbi.nlm.nih.gov/pubmed/25711621 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-015-2592-6 |
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