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Dynamics and the Regiochemistry of Nitration of Toluene
The regiochemistry of the nitration of toluene by NO(2)(+)BF(4)(−) in dichloromethane is accurately predicted from trajectories in explicit solvent. Simpler models and approaches based on transition state theory fail to account for the selectivity. Potential of mean force calculations find no free-e...
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| 出版年: | J Am Chem Soc |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2016
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5358517/ https://ncbi.nlm.nih.gov/pubmed/27794598 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.6b07328 |
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