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Citation: Han Yun-Zhu, Zhu De-Zhong, Zhao Cheng-Da. Theoretical Study on the Rearrangement of H₂NOH to H₃NO[J]. Acta Physico-Chimica Sinica, ;1991, 7(02): 231-233. doi: 10.3866/PKU.WHXB19910221 shu

Theoretical Study on the Rearrangement of H₂NOH to H₃NO

1.
Department of Chemistry, Liaocheng Teachers College, Liaocheng 252059; Department of Chemistry, Normal Normal University, Changchun

Received Date: 15 November 1989
Available Online: 15 April 1991

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 er dography 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.
- Hydroxylamine; Rearrangement reaction; Ab initio
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Theoretical Study on the Rearrangement of H2NOH to H3NO

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Rearrangement of H₂NOH to H₃NO