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5. Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：zzptt

【摘 要】

：

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surf

【作 者】

：

SUN Chengke ZHAO Hongmei LI Zo 

【机 构】

：

DepartmentofChemistry,DepartmentofChemistry

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2004年5期

【关键词】

：

azoisobutyronitrile radicals thermal decomposition DENSITY function theory (D 

【基金项目】

：

This work was supported by the National Natural Science Foundation of China (Grant No. 29773007) and the Natural Science Foundation of Qujing Normal College (Grant No. 200009).

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The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method w

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