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題名: | The Synchronous Thermal Decomposition Mechanism of Azoisopropane |
作者: | Hu, Ching-Han;Ma, B.;Schaefer, H. F. |
貢獻者: | 化學系 |
日期: | 1995-08
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上傳時間: | 2012-05-03T06:16:06Z
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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 |
顯示於類別: | [化學系] 期刊論文
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2020400410072.pdf | 7Kb | Adobe PDF | 534 | 檢視/開啟 |
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