Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (10): 2059.

• Articles • Previous Articles     Next Articles

Theoretical Studies on Mechanism and Solvent Effects of Reactions of Nitrosobenzene and 2-Methyl-2-nitrosopropane with Formaldehyde

ZHENG Tian-Long, LI An-Yong*   

  1. School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China
  • Received:2008-05-06 Online:2009-10-10 Published:2009-10-10
  • Contact: LI An-Yong. E-mail: aylifnsy@swu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20873013)资助.

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.

Key words: Density function theory method; Nitrosobenzene; 2-Methyl-2-nitrosopropane; Formaldehyde; Solvent effect; Polarizable continuum model

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