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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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Detalhes bibliográficos
Main Authors: Thomas, Laura L., Tirado-Rives, Julian, Jorgensen, William L.
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
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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