物理化学学报 >> 1991, Vol. 7 >> Issue (02): 231-233.doi: 10.3866/PKU.WHXB19910221

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羟氨(H2NOH)重排反应的理论研究

韩云竹; 朱德中; 赵成大   

  1. 山东聊城师院化学系,聊城 252059;东北师大化学系
  • 收稿日期:1989-11-15 修回日期:1990-06-27 发布日期:1991-04-15
  • 通讯作者: 韩云竹

Theoretical Study on the Rearrangement of H2NOH to H3NO

Han Yun-Zhu; Zhu De-Zhong; Zhao Cheng-Da   

  1. Department of Chemistry, Liaocheng Teachers College, Liaocheng 252059; Department of Chemistry, Normal Normal University, Changchun
  • Received:1989-11-15 Revised:1990-06-27 Published:1991-04-15
  • Contact: Han Yun-Zhu

关键词: 羟氨, 重排反应, 从头计算

Abstract: The isomerization reaction of hydroxylamine H_2NOH rearrangement to ammonia oxide H_3NO was investigated by ab initio MO calculations using RHF/4-31G basis set. The energy gradient method was used to optimize the equilibrium geometries of H_2NOH, H_3NO and the transition state. The activation enthalpy, activation energy, frequency factor, free energy of activation , reaction rate constant and equilibrium constant were calculated. The reaction ergodography was analyzed by means of intrinsic reaction coordinate (IRC) method. The vibrational analyses of H_2NOH, H_3NO, and the reaction coordinate have been made by the numerical differentiation method. The vibrational frequency correlation diagram along the IRC has been plotted and a vibrational excited state of OH bond is anticipated before the transition state.

Key words: Hydroxylamine, Rearrangement reaction, Ab initio