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QM/MM Modeling Finds Diels-Alder Reactions are Accelerated Less On the Surface of Water than In Water
Quantum and molecular mechanics (QM/MM) calculations for the Diels-Alder reactions of cyclopentadiene with 1,4-naphthoquinone, methyl vinyl ketone, and acrylonitrile have been carried out at the vacuum-water interface and in the gas phase. In conjunction with previous studies of these cycloadditions...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2842977/ https://ncbi.nlm.nih.gov/pubmed/20148559 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja909740y |
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