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题名: The Synchronous Thermal Decomposition Mechanism of Azoisopropane
作者: Hu, Ching-Han;Ma, B.;Schaefer, H. F.
贡献者: 化學系
日期: 1995-08
上传时间: 2012-05-03T06:16:06Z
出版者: Taylor & Francis
摘要: The mechanism for the thermal decomposition of trans-azoisopropane has been studied using ab initio quantum mechanical approaches. The structural optimization methods include self-consistent field (SCF) and two-configuration SCF (TCSCF). Contrary to some current thought, azoisopropane decomposes through a ‘synchronous’ pathway, forming N2 and two isopropyl radicals: i.e., two C-N bonds break simultaneously. The stability of the isopropyldiazenyl radical has also been studied. The barrier E a for 2-C3H7N2 decomposition predicted at the DZP CCSD(T) level of theory is 1·8 kcal mol-1, slightly smaller than the E a for methyldiazenyl radical CH3N2 predicted at the same level of theory.
關聯: Mol. Phys., 85(4): 769-779
显示于类别:[化學系] 期刊論文


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