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Thermal Decomposition Mechanism and Quantum Chemistry Study on 3,4-Bis(3\'-nitrophenyl-1\'-yl) furoxan
Pages: 13-18
Year: Issue:  1
Journal: Chinese Journal of Energetic Materials

Abstract: 采用Gaussian 98中的DFT-B3LYP方法在6-31 G(d,p)基组水平下对3,4-双(3\'-硝基苯-1\'-基)氧化呋咱进行结构全优化及Wiberg键级计算,并采用TG-DSC-FITR-MS分析方法对其热分解机理进行研究.在优化的几何构型中,氧化呋咱环的六个原子为共平面结构,其中 O-N 配位键与双键相似.呋咱环内靠近配位氧的 O-N 键级最弱,为0.8769.结合热解气相产物分析与...
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