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- W2373500229 abstract "The DFT method B3LYP/6-311++G(d,p) was used to study mechanism of reactions of nitrosobenzene and 2-methyl-2-nitrosopropane with formaldehyde in gas phase and solvents.In gas phase,there are two reaction paths,the concerted and stepwise mechanisms,both of which produce the experimental product,hydroxamic acid;the stepwise mechanism is predominant.The solvent effects were studied with the conductor-like polarizable continuum model respectively in the solvents acetonitrile and water,and we found that the solvent effects reduce the activation energy,but the reduction is small,these reactions are not sensitive to the solvent polarity." @default.
- W2373500229 created "2016-06-24" @default.
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- W2373500229 date "2009-01-01" @default.
- W2373500229 modified "2023-09-23" @default.
- W2373500229 title "Theoretical Studies on Mechanism and Solvent Effects of Reactions of Nitrosobenzene and 2-Methyl-2-nitrosopropane with Formaldehyde" @default.
- W2373500229 hasPublicationYear "2009" @default.
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