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Theoretical Study on the Initial Thermal Decomposition and Catalysis Effects of NO2 on FOX-7
Author(s): 
Pages: 425-428
Year: Issue:  6
Journal: CHINESE JOURNAL OF ENERGETIC MATERIALS

Keyword:  物理化学热分解FOX-7理论研究速率常数催化效应;
Abstract: 在B3LYP/6-31G(d,p)、MP4(SDTQ)/6-31G(d,p)、G3MP2B3等多种水平下计算了FOX-7的两种有分歧的起始热分解方式反应物、中间体和过渡态的能量,并以高水平的G3MP2B3方法得到的能量为准,计算了硝基断裂反应和异构化反应在温度范围250~3300K下的速率常数.结果表明,在高温下FOX-7的主要起始热分解方式是C-NO2键断裂,与从头算分子动力学模拟结果相一致.探讨了FOX-7分解生成的NO2对FOX-7分解的影响,计算结果表明,有NO2存在时,分解能垒会降低,FOX-7的分解会加速.
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